2050-48-8|4,4'-Sulfonylbis(bromobenzene)| Ambeed

CAS No. :	2050-48-8
Formula :	C₁₂H₈Br₂O₂S
M.W :	376.06
SMILES Code :	O=S(C1=CC=C(Br)C=C1)(C2=CC=C(Br)C=C2)=O
MDL No. :	MFCD00017836
InChI Key :	QBNABJXQGRVIRA-UHFFFAOYSA-N
Pubchem ID :	95927

Safety of [ 2050-48-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H319
Precautionary Statements:	P305+P351+P338

Computational Chemistry of [ 2050-48-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	17
Num. arom. heavy atoms	12
Fraction Csp3	0.0
Num. rotatable bonds	2
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	73.78
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	42.52 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.72
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	4.22
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	5.13
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	4.4
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.64
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	4.02

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-5.22
Solubility	0.00226 mg/ml ; 0.00000602 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.82
Solubility	0.00565 mg/ml ; 0.000015 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-6.49
Solubility	0.000123 mg/ml ; 0.000000327 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	Yes
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.6 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	1.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.12

Application In Synthesis of [ 2050-48-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 2050-48-8 ]

[ 2050-48-8 ] Synthesis Path-Downstream 1~54

1
[ 108-86-1 ]
[ 138-36-3 ]
[ 2050-48-8 ]

References: [1]Chemische Berichte,1878,vol. 11,p. 2066.

2
[ 108-86-1 ]
[ 2050-48-8 ]

References: [1]Chemical Communications,2014,vol. 50,p. 15037 - 15040.
[2]Doklady Akademii Nauk SSSR,1957,vol. 112,p. 872,873.
Doklady Chemistry, 112-117 <1957> 133, 134,.
[3]Justus Liebigs Annalen der Chemie,1879,vol. 197,p. 257.
[4]Bulletin de la Societe Chimique de France,1923,vol. <4> 33,p. 183.
[5]Chemische Berichte,1878,vol. 11,p. 2066.

3
[ 1774-37-4 ]
[ 2050-48-8 ]

References: [1]Russian Journal of Organic Chemistry,1995,vol. 31,p. 1520 - 1525.
Zhurnal Organicheskoi Khimii,1995,vol. 31,p. 1692 - 1697.
[2]Canadian Journal of Chemistry,1987,vol. 65,p. 2421 - 2424.
[3]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1981,vol. 20,p. 505 - 506.
[4]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1986,vol. 25,p. 678 - 680.
[5]Journal of the Indian Chemical Society,1992,vol. 69,p. 819 - 821.
[6]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1989,vol. 28,p. 250 - 252.
[7]Recueil des Travaux Chimiques des Pays-Bas,1910,vol. 29,p. 324.
[8]Magnetic Resonance in Chemistry,1989,vol. 27,p. 360 - 367.
[9]Tetrahedron,2001,vol. 57,p. 1369 - 1374.
[10]Journal of Chemical Research, Miniprint,2000,p. 1118 - 1133.
[11]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,2005,vol. 44,p. 71 - 75.
[12]Journal of the Indian Chemical Society,2007,vol. 84,p. 679 - 682.

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Yield	Reaction Conditions	Operation in experiment
86%	With oxygen; epi-Cercosporin; In methanol; at 25℃; for 24h;Irradiation;	In a 10 mL reaction tube, cercosporin (0.005 mmol) and 4,4'-dibromophenyl sulfide (0.5 mmol) were sequentially added.2mL of methanol, then oxygen protection, 15W white light irradiation, room temperature 25 C reaction for 24h.Rapid object separated by thin layer silica gel plates 300-500 The reaction solution was evaporated to dryness using a rotary evaporator the solvent used is acetic acid eluent ethyl acetate / petroleum ether (v: v = 1: 5),4,4'-Dibromophenyl sulfone was obtained in a yield of 86%.
84.66%	With dihydrogen peroxide; acetic acid; for 24h;Reflux;	To a solution of 30mL H2O2 (30%, g/g) and 30mL of HOAc was added 3c (3.44g, 10mmol) in fractions. After heated under reflux for 24h, the resulting mixture was cooled to room temperature and then poured into water. The white precipitate was filtered and dried. The crude product was recrystallized from ethanol to produce 3b as a white solid. Yield: 84.66%. M.p.:173-174C. 1H NMR (300MHz, CDCl3): delta(ppm) 7.80-7.77 (d, J=8.7Hz, 4H), 7.67-7.64 (d, J=8.7Hz, 4H) [36].
51%	With dihydrogen peroxide; acetic acid; at 100℃; for 10h;	Well dried 250 mL three-necked round bottom flask charged with bis (4-bromophenyl) sulfane (9 g, 26.2 mmol), 30% hydrogenperoxide 50 mL and acetic acid 100 mL was stirred at 100C for 10 hours. After completion of the reaction, it was extracted three times using methylenechloride (MC). The extracted organic layer was dried to remove water using MgSO4 and the solvent was removed using a rotary evaporator, separated by column chromatography using MC to obtain compound 5 g (yield = 51%).

	With dihydrogen peroxide; acetic acid; for 8h;Inert atmosphere; Reflux;	In N2Gas purification system, and the acetic acid was stirred into compound G.Added in excess 30% hydrogen peroxide.The mixture was refluxed for 8 hours at the temperature 110 reaction was complete.The mixture was cooled to room temperature, water was added and the precipitate.The mixture was stirred for about 30 minutes, the precipitate is filtered off.The resultant was washed with water, to obtain a compound H.
	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 40℃; for 10h;	In a three-necked flaskDiphenylthiophenol (4g, 0.021mol) was added to it.Connect the three links and add balloons,Br2 (9.95 g, 0.063 mol) was poured in a syringe and stirred at room temperature for 2 h to give a yellow solid.The above yellow solid was dissolved in DCM, and stirred at 2.5 eq.After cooling to room temperature, a white precipitate appeared after stirring with K2CO3.The filtrate was filtered and evaporated to dryness to give a white solid.
	With dihydrogen peroxide; acetic acid; for 10h;	Diphenylsulfane (4 g, 0.021 mol) and Br2 (9.95 g, 0.063 mol) wereadded into a flask to stir at room temperature for 6h. After that, 300 mLmixed solution of H2O2:CH3COOH 1:1 (v: v) was added to react for 10h, and was further purified by silica gel column chromatography to givewhite solid, with yield of 73%. 1H NMR (400 MHz, Chloroform-d) 7.81-7.76 (m, 4H), 7.68-7.63 (m, 4H). 13C NMR (101 MHz, Chloroformd) 141.63, 133.18, 129.28, 127.66.

References: [1]Macromolecules,2014,vol. 47,p. 2907 - 2914.
[2]Organic and Biomolecular Chemistry,2019,vol. 17,p. 3048 - 3055.
[3]Patent: CN109705002,2019,A .Location in patent: Paragraph 0054-0055.
[4]Dyes and Pigments,2014,vol. 111,p. 135 - 144.
[5]Organic Letters,2019,vol. 21,p. 8925 - 8929.
[6]Chemistry of Materials,2013,vol. 25,p. 2630 - 2637.
[7]Patent: KR2016/73914,2016,A .Location in patent: Paragraph 0189-0190; 0195-0197.
[8]Journal of the American Chemical Society,1946,vol. 68,p. 973,974, 976, 2671.
Journal of the American Chemical Society,1947,vol. 69,p. 644,2310.
[9]Recueil des Travaux Chimiques des Pays-Bas,1911,vol. 30,p. 417.
[10]Recueil des Travaux Chimiques des Pays-Bas,1935,vol. 54,p. 711,715.
[11]Journal of Polymer Science, Part A: Polymer Chemistry,2016,vol. 54,p. 3454 - 3461.
[12]Patent: CN105524070,2016,A .Location in patent: Paragraph 0090; 0091; 0092; 0093; 0166-0169.
[13]Patent: CN106800527,2019,B .Location in patent: Paragraph 0047; 0052; 0059; 0060.
[14]Dyes and Pigments,2020,vol. 176.

5
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[ 120746-07-8 ]

References: [1]Patent: DE234518, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 10,p. 628.

6
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[ 106-39-8 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1911,vol. 30,p. 417.

7
[ 2050-48-8 ]
[ 75853-45-1 ]

References: [1]Chemical Communications,2014,vol. 50,p. 15037 - 15040.
[2]Journal of Organic Chemistry,1939,vol. 4,p. 262,264.

8
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[ 82-45-1 ]
1,1'-(4,4'-sulfonyl-dianilino)-di-anthraquinone [ No CAS ]

References: [1]Patent: DE234518, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 10,p. 628.

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[ 98-58-8 ]
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Yield	Reaction Conditions	Operation in experiment
88%	With iron(III) chloride; In dichloromethane; at 40℃; for 6h;	4-Bromobenzenesulfonyl chloride (5.00 g, 19.69 mmol) and bromobenzene (4.61 g, 29.54 mmol) were added to a 250 mL three-necked flask.Dissolve in 40 mL of dichloromethane and add ferric chloride (6.34 g,After 39.39 mmol), the reaction solution was heated to 40 C and stirred for 6 h.The reaction solution was cooled to room temperature, and 30 mL of dichloromethane was slowly added thereto.50 mL of 1 M dilute hydrochloric acid and stirring for 10 min, the mixed solution was poured into a separatory funnel, the organic layer solution was taken, and the aqueous layer was extracted three times with dichloromethane.The organic layers were combined, dried over anhydrous sodium sulfate and filtered.The resulting filtrate was spin-dried using a rotary evaporator.The crude product was purified by silica gel column chromatography using a mixture of n-hexane and dichloromethane in a volume ratio of 4:5. The product was dried in vacuo to give a white powder.6.48 g, yield 88%.

References: [1]Patent: CN108084150,2018,A .Location in patent: Paragraph 0086; 0087; 0088; 0089.
[2]Recueil des Travaux Chimiques des Pays-Bas,1910,vol. 29,p. 324.
[3]Recueil des Travaux Chimiques des Pays-Bas,1914,vol. 33,p. 130,152.
Chemisches Zentralblatt,1914,vol. 85,p. 2166.

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[ 186581-53-3 ]
[ 124-38-9 ]
[ 2050-48-8 ]
[ 3965-53-5 ]
[ 110210-50-9 ]
[ 110210-51-0 ]

References: [1]Bulletin des Societes Chimiques Belges,1987,vol. 96,p. 41 - 50.
[2]Bulletin des Societes Chimiques Belges,1987,vol. 96,p. 41 - 50.

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[ 108-86-1 ]
[ 498-83-9 ]
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[ 141223-29-2 ]
[ 141223-30-5 ]

References: [1]Journal of Organic Chemistry,1992,vol. 57,p. 3738 - 3740.

12
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[ 76619-21-1 ]

References: [1]Liebigs Annalen der Chemie,1982,p. 282 - 297.

13
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[ 127-63-9 ]
[ 23038-36-0 ]

References: [1]Bulletin des Societes Chimiques Belges,1987,vol. 96,p. 41 - 50.
[2]Bulletin des Societes Chimiques Belges,1987,vol. 96,p. 41 - 50.

14
[ 80-08-0 ]
[ 2050-48-8 ]

References: [1]Bulletin des Societes Chimiques Belges,1987,vol. 96,p. 41 - 50.

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3-ethynyl-3-trimethylsilyloxyquinuclidine [ No CAS ]
3-[4-(4-bromo-benzenesulfonyl)-phenylethynyl]-1-aza-bicyclo[2.2.2]octan-3-ol [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 1306 - 1311.

16
[ 7790-94-5 ]
[ 108-86-1 ]
[ 138-36-3 ]
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References: [1]Chemische Berichte,1878,vol. 11,p. 2066.

17
[ 108-86-1 ]
[ 7664-93-9 ]
[ 138-36-3 ]
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References: [1]Justus Liebigs Annalen der Chemie,1879,vol. 197,p. 257.

18
[ 108-86-1 ]
[ 7446-11-9 ]
[ 138-36-3 ]
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References: [1]Chemische Berichte,1875,vol. 8,p. 595.

19
[ 7790-94-5 ]
[ 108-86-1 ]
[ 138-36-3 ]
[ 2050-48-8 ]
[ 98-58-8 ]

References: [1]Doklady Akademii Nauk SSSR,1957,vol. 112,p. 872,873.
Doklady Chemistry, 112-117 <1957> 133, 134,.

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[ 108-86-1 ]
[ 7664-93-9 ]
[ 138-36-3 ]
[ 2050-48-8 ]
[ 98-58-8 ]

References: [1]Doklady Akademii Nauk SSSR,1957,vol. 112,p. 872,873.
Doklady Chemistry, 112-117 <1957> 133, 134,.

21
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[ 106-39-8 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1911,vol. 30,p. 417.

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sulfur [ No CAS ]
[ 106-37-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1911,vol. 30,p. 139.

23
[ 139-66-2 ]
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References: [1]Recueil des Travaux Chimiques des Pays-Bas,1911,vol. 30,p. 417.
[2]Chemistry of Materials,2013,vol. 25,p. 2630 - 2637.
[3]Patent: CN106800527,2019,B .
[4]Dyes and Pigments,2020,vol. 176.

Yield	Reaction Conditions	Operation in experiment
		Typical examples of the compound represented by the formula (5) include 4,4'-difluorobenzophenone, ... 4,4'-dichlorodiphenylsulfone, 4,4'-dichloro-3,3'-disulfodiphenylsulfone, dipotassium salt of 4,4'-dichloro-3,3'-disulfodiphenylsulfone, disodium salt of 4,4'-dichloro-3,3'-disulfodiphenylsulfone, 4,4'-dibromodiphenylsulfone, 4,4'-dinitrodiphenylsulfone, 2,6-difluorobenzonitrile, 2,6-dichlorobenzonitrile,

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[ 2050-48-8 ]
[ 201802-67-7 ]
[ 1438261-82-5 ]

References: [1]Advanced Materials,2013,vol. 25,p. 2205 - 2211.

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[ 1443674-65-4 ]

References: [1]Chemistry of Materials,2013,vol. 25,p. 2630 - 2637.

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di(4-(9-phenylcarbazol-3-yl)phenyl)sulfone [ No CAS ]

References: [1]Chemistry of Materials,2013,vol. 25,p. 2630 - 2637.

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Yield	Reaction Conditions	Operation in experiment
91%	With copper diacetate; In acetonitrile; at 60℃; for 3h;	General procedure: A mixture of the sodium arylsulfinate (1 mmol), Cu(OAc)2 (0.5 mmol)and CH3CN (1 mL) was stirred at 60 C in air for 3 h. After this, themixture was cooled to room temperature and filtered through a filterpaper. The organic phases were evaporated under reduced pressure andthe residue was subjected to flash column chromatography (silica gel,ethyl acetate/petroleum ether = 1/10) to obtain the desired product.All products are known compounds and were characterised by 1HNMR, 13C NMR and HRMS.

References: [1]Journal of Chemical Research,2014,vol. 38,p. 265 - 268.

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References: [1]Dyes and Pigments,2014,vol. 111,p. 135 - 144.
[2]Patent: KR2016/73914,2016,A .
[3]Organic Letters,2019,vol. 21,p. 8925 - 8929.

30
[ 106-53-6 ]
[ 2050-48-8 ]

References: [1]Dyes and Pigments,2014,vol. 111,p. 135 - 144.

31
[ 37500-95-1 ]
[ 2050-48-8 ]
[ 1396165-20-0 ]

Yield	Reaction Conditions	Operation in experiment
58.21%		To a solution of 3b (0.376g, 1.0mmol), 18-crown-6 (0.027g, 0.1mmol) and 3,6-di(tert-butyl)carbazole (0.68g, 2.4mmol) in DMPU (5mL) was added K2CO3 (0.55g, 4.0mmol). The reaction mixture was then purged with nitrogen for ten minutes before adding CuI (0.020g, 0.1mmol). The following procedure was similar to that used for 1a. Yield: 58.21%. M.p.:367-370C. 1H NMR (300MHz, CDCl3): delta (ppm) 8.26-8.23 (d, J=8.4Hz, 4H), 8.13 (s, 4H), 7.83-7.80 (d, J=8.4Hz, 2H), 7.50-7.43 (m, 8H), 1.46 (s, 36H). 13C NMR (75MHz, CDCl3): delta (ppm) 143.7, 142.8, 138.4, 137.9, 129.2, 126.2, 123.7, 123.6, 116.1, 108.8, 34.4, 31.6. MS (MALDI-TOF) [m/z]: calcd for C52H56N2O2S, 772.41; found, 772.5745. Anal. Calcd. for C52H56N2O2S (%): C, 80.79; H, 7.30; N 3.62; S, 4.15.found:C, 80.62; H, 7.38; N 3.67; S, 4.17.

References: [1]Dyes and Pigments,2014,vol. 111,p. 135 - 144.

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[ 2050-48-8 ]
[ 80-08-0 ]

References: [1]Chemical Communications,2014,vol. 50,p. 15037 - 15040.

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[ 2050-48-8 ]
[ 18491-91-3 ]

References: [1]Chemical Communications,2014,vol. 50,p. 15037 - 15040.

34
[ 2050-48-8 ]
[ 7149-20-4 ]

References: [1]Chemical Communications,2014,vol. 50,p. 15037 - 15040.

35
[ 2050-48-8 ]
[ 13224-79-8 ]

References: [1]Chemical Communications,2014,vol. 50,p. 15037 - 15040.

36
[ 2050-48-8 ]
[ 7545-50-8 ]

References: [1]Chemical Communications,2014,vol. 50,p. 15037 - 15040.

37
[ 288-32-4 ]
[ 2050-48-8 ]
bis(4-imidazol-ylphenyl)sulfone [ No CAS ]

References: [1]CrystEngComm,2015,vol. 17,p. 6512 - 6526.

38
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[ 1774-37-4 ]
[ 2050-48-8 ]

References: [1]Organic Letters,2019,vol. 21,p. 8925 - 8929.
[2]Journal of Materials Chemistry C,2016,vol. 4,p. 4288 - 4295.

39
[ 1025515-42-7 ]
[ 2050-48-8 ]
4,4'-bis(7-bromo-9,9-bis(2-ethylhexyl)-9H-fluorene-2-yl)diphenylsulfone [ No CAS ]

References: [1]Journal of Polymer Science, Part A: Polymer Chemistry,2016,vol. 54,p. 3454 - 3461.

40
[ 2050-48-8 ]
10-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-phenoxazine [ No CAS ]
C₄₈H₃₂N₂O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; toluene; at 80℃; for 24h;Inert atmosphere;	P 20 synthetic: under the protection of the argon, will be 4, the 4 [...] - two bromine benzoin sulphone (10mmol, 3 . 4g), M 17 (25mmol, 9 . 63g), potassium carbonate (2.0MinH 2 O, 10 ml, 20mmol), Pd (PPh 3) 4 (0.4mmol, 461mg), THF (50 ml), toluene (100 ml) in 250 ml three-mouth bottle, 80 C reaction under 24h. After the reaction, water washing after methylene chloride extraction, column separation to obtain the white solid 6.01g, yield 82%.

References: [1]Patent: CN105254562,2016,A .Location in patent: Paragraph 0125; 0126.

41
[ 2050-48-8 ]
9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydroacridine [ No CAS ]
C₅₄H₄₄N₂O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; toluene; at 80℃; for 24h;Inert atmosphere;	P 6 synthetic: under the protection of the argon, will be 4, the 4 [...] - two bromine benzoin sulphone (10mmol, 3 . 4g), M 14 (25mmol, 10 . 28g), potassium carbonate (2.0MinH 2 O, 10 ml, 20mmol), Pd (PPh 3) 4 (0.4mmol, 461mg), THF (50 ml), toluene (100 ml) in 250 ml three-mouth bottle, 80 C reaction under 24h. After the reaction, water washing after methylene chloride extraction, column separation to obtain the white solid 6.36g, yield 81%.

References: [1]Patent: CN105254562,2016,A .Location in patent: Paragraph 0065; 0066.

42
[ 15833-00-8 ]
[ 2050-48-8 ]
C₃₀H₃₂N₂O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate; In toluene; at 110℃; for 24h;Inert atmosphere; Reflux;	M2 synthesis: under the protection of argon, a 4, 4 '- dibromo-diphenyl sulfone (lOmmol, 3 · 76g), Mu: (20mmol,3. 02g) into 250ml three-necked reaction flask, 100ml toluene to dissolve them. After dissolution, followed by adding tSodium butyl alcohol (4. 8g, 50mmol), three-tert-butyl phosphine (0. 5ml, lM / L) and palladium acetate (112mg, 0. 5mmol), dark green system. After feeding is finished, heated to 110 c, reflux, the reaction 24h. After completion of the reaction, washed with water and a yellow solid was obtained 4.34 g of the separation column, a yield of 84% methylene chloride and extracted

References: [1]Patent: CN105254562,2016,A .Location in patent: Paragraph 0031; 0034.

43
[ 6267-02-3 ]
[ 2050-48-8 ]
10,10'-(sulfonylbis(4,1-phenylene))bis(9,9-dimethyl-9,10-dihydroacridine) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate; In toluene; at 120℃; for 12h;Inert atmosphere;	In N2in the gas purification system, the use of a compound "d" (0.3mol), 4-bromobenzyl sulfone (0.15mol), Pd (OAc)2(6.11mmol), P(t-Bu)3(50 wt %, 15 . 28mmol) sodium and tertiary butyl alcohol (0.61mol) is added to the toluene solvent and stirring. In the solution 120 C and the temperature of the refluxing under stirring 12 hours. After the completion of reaction, the solution is cooled to the room temperature and water and ethyl acetate extraction. From the extraction of using magnesium sulphate remove the moisture in the organic layer, and removing the solvent. The material through the use of hexane and ethyl acetate to carry out wet refining column chromatography, thereby obtaining compound 20. (Yield: 80%)

References: [1]Patent: CN105585577,2016,A .Location in patent: Paragraph 0307; 0308; 0309; 0310.

44
[ 2050-48-8 ]
[ 98-80-6 ]
C₁₈H₁₁BrO₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With potassium carbonate; palladium; In tetrahydrofuran; water; at 80℃;Inert atmosphere;	In N2in the gas purification system, the 4-phenyl bromine sulphone soluble in toluene solvent, and by adding phenyl boronic acid (0.9 equiv). The K2CO3(4 equivalent) dissolved in distilled water in and added to the solution. By adding tetrahydrofuran solvent, and by adding palladium (0.05 equiv). The mixture at 80 C and the temperature of the refluxing under stirring. After the reaction is finished, the ethyl ester of acetic acid and distilled water to the mixture to extraction. From the extraction of using magnesium sulphate remove the moisture in the organic layer, and removing the remaining organic solvent. The material through the use of hexane and ethyl acetate to carry out wet refining column chromatography, thereby obtaining solid compound "h". (Yield: 75%)

References: [1]Patent: CN105585577,2016,A .Location in patent: Paragraph 0134; 0135; 0136; 0137; 0138.

45
[ 2050-48-8 ]
9,9-dimethyl-10-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9.10-dihydroacridine [ No CAS ]
C₅₄H₄₄N₂O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With potassium carbonate; palladium; In tetrahydrofuran; water; at 80℃;Inert atmosphere;	In N2in the gas purification system, the 4-bromobenzyl sulfone in toluene solvent-soluble, "e" and the compound is added (2.4 equivalent). The K2CO3(8.8 equivalent) dissolved in distilled water in and added to the solution. By adding tetrahydrofuran solvent, and by adding palladium (0.1 equivalent). The mixture at 80 C and the temperature of the refluxing under stirring. After the completion of reaction, using aqueous sodium hydroxide solution and toluene extraction mixture. From the extraction of using magnesium sulphate remove the moisture in the organic layer, and removing the remaining organic solvent. Through the resulting column chromatography using hexane to carry out wet refining crystallization, so as to obtain compound 13. (Yield: 78%)

References: [1]Patent: CN105585577,2016,A .Location in patent: Paragraph 0237; 0238; 0239; 0240.

46
[ 2050-48-8 ]
C₃₃H₂₅NO₂S [ No CAS ]

References: [1]Patent: CN105585577,2016,A .

47
[ 2050-48-8 ]
C₃₉H₂₉NO₂S [ No CAS ]

References: [1]Patent: CN105585577,2016,A .

48
[ 2050-48-8 ]
C₃₃H₂₇NO₂S [ No CAS ]

References: [1]Patent: CN105585577,2016,A .

49
[ 2050-48-8 ]
C₃₉H₃₁NO₂S [ No CAS ]

References: [1]Patent: CN105585577,2016,A .

50
[ 2050-48-8 ]
[ 86-74-8 ]
9-(4-((4-bromophenyl)sulfonyl)phenyl)-9H-carbazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%	With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate; In toluene; at 100℃; for 20h;Inert atmosphere;	9H-carbazole (100 g, 598 mmol) was added in a nitrogen atmosphereAfter dissolving in 1,900 mL of toluene,Here 4,4'-sulfonylbis(Bromobenzene)(270 g, 718 mmol), Tris (diphenylideneacetone) dipalladium (0) (5.48 g, 5.98 mmol),Tris-tert-butylphosphine (6.05 g, 29.9 mmol) And sodium tert-butoxide (69.0 g, 718 mmol) And the mixture was refluxed by heating at 100 DEG C for 20 hours.After completion of the reaction, water was added to the reaction solution, and the mixture was extracted with dichloromethane. Then, water was removed with anhydrous magnesium sulfate, followed by filtration and concentration under reduced pressure. The residue thus obtained was separated and purified by flash column chromatography to obtain Compound I-5 (243 g, 88%).
75%	With potassium dihydrogenphosphate; copper(l) iodide; (1R,2R)-1,2-diaminocyclohexane; In 1,4-dioxane; at 110℃;Inert atmosphere;	4,4'-sulfonyldi(bromobenzene) (20 g, 53.18 mmol) under nitrogen1,4-dioxane (400 ml), after dissolution, adding cuprous iodide (10 g) and potassium phosphate (20 g),Carbazole (9.8 g, 58.5 mmol) and trans-1,2-cyclohexanediamine (6.7 g, 58.5 mmol).Stir at 110 C, after completion of the reaction, extract with anhydrous acetone (300 ml) and ethyl acetate (400 ml).Compound 1-5 (18.4 g 75%) was obtained.
75%	With potassium phosphate; copper(l) iodide; trans-1,2-cyclohexanediamine; In 1,4-dioxane; at 110℃;Inert atmosphere;	Under nitrogen conditions, <strong>[2050-48-8]4,4'-sulfonylbis(bromobenzene)</strong> (20 g, 53.18 mmol),1,4-dioxane (400ml), after dissolution, Add cuprous iodide (10g) and potassium phosphate (20g), Carbazole (9.8 g, 58.5 mmol) and trans-1,2-cyclohexanediamine (6.7 g, 58.5 mmol). Stir at 110 C, after the reaction is over, extract with anhydrous acetone (300 ml) and ethyl acetate (400 ml). Compound 1-5 (18.4 g 75%) was obtained.

60%	With potassium phosphate; copper(l) iodide; trans-1,2-cyclohexanediamine; In 1,4-dioxane; at 110℃; for 24h;Inert atmosphere;	In N2in the gas purification system, the carbazole is dissolved in 1,4-dioxane solvent, and by adding CuI and K3PO4. Add another 4-bromobenzyl sulfone (1.1 equivalent) and trans -1,2-diamino cyclohexane. In the solution 110 C and the temperature of the refluxing under stirring 24 hours. After the completion of reaction, to the room temperature and cooling the solution and distilled water extraction by ethyl acetate. From the extraction of using magnesium sulphate remove the moisture in the organic layer, and removing the remaining organic solvent. The material through the use of hexane and ethyl acetate to carry out wet refining column chromatography, thereby obtaining compound "i". (Yield: 60%)
	With potassium phosphate; copper(l) iodide; (1R,2R)-1,2-diaminocyclohexane; In 1,4-dioxane; for 24h;Inert atmosphere; Reflux;	In N2Gas purification system, Compound A (1 eq.) Was dissolved in 1,4-dioxane was added CuI and K3PO4.Compound H (1.1 equiv) and trans-1,2-diaminocyclohexane added to the flask containing compound A.At temperature 110 the mixture was stirred at reflux for 24 hours.After the reaction was complete, the mixture was cooled to room temperature, water and ethyl acetate.The resultant ethyl acetate and hexane solvent through the column to obtain compound I.

References: [1]Patent: KR101653337,2016,B1 .Location in patent: Paragraph 0164-0166.
[2]Patent: CN108727374,2018,A .Location in patent: Paragraph 0036.
[3]Patent: CN109422756,2019,A .Location in patent: Paragraph 0030.
[4]Patent: CN105585577,2016,A .Location in patent: Paragraph 0346; 0347; 0348; 0349; 0350.
[5]Journal of Materials Chemistry C,2016,vol. 4,p. 8787 - 8794.
[6]Patent: CN105524070,2016,A .Location in patent: Paragraph 0094; 0095; 0096; 0097; 0170-0173.

51
[ 2050-48-8 ]
[ 86-74-8 ]
10-(4-((4-(9H-carbazol-9-yl)phenyl)sulfonyl)phenyl)-9,9-dimethyl-9,10-dihydroacridine [ No CAS ]

References: [1]Patent: CN105585577,2016,A .

52
[ 419536-33-7 ]
[ 2050-48-8 ]
9-(4'-((4-bromophenyl)sulfonyl)-[1,1'-biphenyl]-4-yl)-9H-carbazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	With potassium carbonate; palladium; In tetrahydrofuran; water; at 80℃;Inert atmosphere;	In N2in the gas purification system, the 4-bromobenzyl sulfone soluble in toluene solvent, and "h" compound is added (0.9 equiv). The K2CO3(4 equivalent) dissolved in distilled water in and added to the solution. By adding tetrahydrofuran solvent, and by adding palladium (0.05 equiv). The mixture at 80 C and the temperature of the refluxing under stirring. After the reaction is finished, the ethyl ester of acetic acid and distilled water to the mixture to extraction. From the extraction of using magnesium sulphate remove the moisture in the organic layer, and removing the remaining organic solvent. The material through the use of hexane and ethyl acetate to carry out wet refining column chromatography, thereby obtaining solid compound "j". (Yield: 60%)

References: [1]Patent: CN105585577,2016,A .Location in patent: Paragraph 0241; 0242; 0243; 0244; 0245.
[2]Journal of Materials Chemistry C,2016,vol. 4,p. 8787 - 8794.

53
[ 2050-48-8 ]
[ 201802-67-7 ]
C₃₀H₂₂BrNO₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; toluene; at 80℃;Inert atmosphere;	<strong>[2050-48-8]4,4'-sulfonylbis(bromobenzene)</strong> (10g, 26.6mmol),4-(Diphenylamino)phenylboronic acid (8.5 g, 29.26 mmol), Potassium carbonate (K2CO3) ( 16.2 g, 117.04 mmol), tetrakistriphenylphosphine palladium (0.1 g),Intermediate 5-1 (10.8 g, 75%) was prepared using the same experimental procedure as Compound 1. Compound 1-5 (15 g, 32.44 mmol), toluene (350 ml), under nitrogenCompound 1-4 (15.94 g, 38.93 mmol) was added.Calcium carbonate (K2CO3) (19.7 g, 142.74 mmol), adding deionized water to the reaction mixture,Tetrahydrofuran (200 ml), tetrakistriphenylphosphine palladium (0.1 g) was added, and the mixture was stirred, and the reaction was refluxed at 80 C.After extraction, it was recrystallized from dichloromethane / n-hexane to give Compound 1 (13.5 g, 63%).
55%	With potassium carbonate; palladium; In tetrahydrofuran; water; at 80℃;Inert atmosphere;	In N2in the gas purification system, the 4-bromobenzyl sulfone soluble in toluene solvent, and by adding 4 - (diphenyl amino) phenyl boronic acid (1.1 equivalent). The K2CO3 (4.4 equiv) dissolved in distilled water in and added to the mixed solution. By adding tetrahydrofuran solvent, and by adding palladium (0.05 equiv). The mixture at 80 C and the temperature of the refluxing under stirring. After the reaction is finished, by ethyl acetate extraction mixture. From the extraction of using magnesium sulphate remove the moisture in the organic layer, and removing the remaining organic solvent. The material through the use of methylene chloride and hexane to carry out wet refining column chromatography, thereby obtaining compound "k". (Yield: 55%)
	With potassium carbonate; palladium; In tetrahydrofuran; water; toluene;Inert atmosphere; Reflux;	In N2Gas purification system, the compound H is dissolved in toluene, added compound K (1.1 eq).Will be dissolved in deionized water K2CO3(4.4 equiv.) Was added to the mixture.After the addition of tetrahydrofuran was added Pd (0.05 equiv).The mixture was stirred at reflux at a temperature of 80 .Will try to isolate the crystalline compound H, compound K and byproduct mixture.The resultant was passed through the column with dichloromethane and hexane to obtain the compound L.

References: [1]Patent: CN108727374,2018,A .Location in patent: Paragraph 0037; 0042.
[2]Patent: CN105585577,2016,A .Location in patent: Paragraph 0364; 0365; 0366; 0367; 0368.
[3]Patent: CN105524070,2016,A .Location in patent: Paragraph 0128; 0129; 0130; 0131; 0204-0207.

54
[ 2050-48-8 ]
[ 201802-67-7 ]
C₄₅H₃₆N₂O₂S [ No CAS ]

References: [1]Patent: CN105585577,2016,A .

Historical Records

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Nucleophilicity of Sulfur Compounds • Oxidation States of Sulfur Compounds • Preparation of Phosphorus and Sulfur Ylides • Ramberg-Bäcklund Reaction • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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[ 2050-48-8 ]

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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 2050-48-8

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CAS No.: 2050-48-8

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[ 2050-48-8 ] Synthesis Path-Downstream 1~54

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{[proInfo.proName]}

CAS No.: 2050-48-8

{[proInfo.proName]}

CAS No.: 2050-48-8

Alternative Products

Product Details of [ 2050-48-8 ]

Safety of [ 2050-48-8 ]

Computational Chemistry of [ 2050-48-8 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 2050-48-8 ]

[ 2050-48-8 ] Synthesis Path-Downstream 1~54

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 2050-48-8 ]

Aryls

Bromides

Sulfones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 2050-48-8 ]