[ CAS No. 383-29-9 ] {[proInfo.proName]}

Name: 383-29-9|4,4'-Sulfonylbis(fluorobenzene)|97%
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SKU: A383021
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Quality Control of [ 383-29-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 383-29-9 ]

SDS Specification

Alternatived Products of [ 383-29-9 ]

Product Details of [ 383-29-9 ]

CAS No. :	383-29-9	MDL No. :	MFCD00000350
Formula :	C₁₂H₈F₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLVUIVUKKJTSDM-UHFFFAOYSA-N
M.W :	254.25	Pubchem ID :	67842
Synonyms :

Calculated chemistry of [ 383-29-9 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.3
TPSA :	42.52 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.055 mg/ml ; 0.000216 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0794 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00101 mg/ml ; 0.00000396 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

Safety of [ 383-29-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 383-29-9 ]

* 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.

Upstream synthesis route of [ 383-29-9 ]
Downstream synthetic route of [ 383-29-9 ]

[ 383-29-9 ] Synthesis Path-Upstream 1~15

1
[ 824-80-6 ]
[ 383-29-9 ]

Yield	Reaction Conditions	Operation in experiment
88%	With copper diacetate In acetonitrile at 60℃; for 3 h;	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.

Reference： [1] Journal of Chemical Research, 2014, vol. 38, # 5, p. 265 - 268

2
[ 368-88-7 ]
[ 383-29-9 ]

Yield	Reaction Conditions	Operation in experiment
58%	With chlorosulfonic acid In fluorobenzene; water	EXAMPLE 4 A 194 g (1.1 moles) quantity of 4-fluorobenzenesulfonic acid was added to 96 g (1 mole) of fluorobenzene and the mixture was cooled with water while 123 g (1.1 moles) of chlorosulfonic acid was added at about 10° to about 20° C. over a period of 1 hour. After the addition, the reaction mixture was stirred for 3 hours while being maintained at 20° to 30° C. The hydrochloric acid gas evolved during the reaction was continuously removed from the reaction system. After the completion of the reaction, about 400 ml of water was added to the reaction mixture, and 9.6 g (0.1 mole) of the unreacted fluorobenzene was recovered by distillation. Separation of the precipitate by filtration gave 65 g of 4,4'-difluorodiphenylsulfone in 58percent yield. M.P. 97° to 98° C. Purity of 99.7percent.

Reference： [1] Patent: US4558161, 1985, A,

3
[ 462-06-6 ]
[ 383-29-9 ]

Reference： [1] Chemical Communications, 2014, vol. 50, # 95, p. 15037 - 15040
[2] Journal of the American Chemical Society, 1940, vol. 62, p. 511,512
[3] Acta Chimica Academiae Scientiarum Hungaricae, 1954, vol. 4, p. 111,115
[4] Journal of the American Chemical Society, 1948, vol. 70, p. 1564,1565

4
[ 17763-90-5 ]
[ 383-29-9 ]

Reference： [1] Organic Letters, 2013, vol. 15, # 21, p. 5602 - 5605

5
[ 462-06-6 ]
[ 349-88-2 ]
[ 383-29-9 ]

Reference： [1] Tetrahedron Letters, 2004, vol. 45, # 7, p. 1499 - 1501
[2] Chemische Berichte, 1953, vol. 86, p. 172,180

6
[ 80-09-1 ]
[ 383-29-9 ]

Reference： [1] Patent: US6242654, 2001, B1,
[2] Organic Letters, 2013, vol. 15, # 21, p. 5602 - 5605

7
[ 349-88-2 ]
[ 352-33-0 ]
[ 383-29-9 ]
[ 398-23-2 ]
[ 404-38-6 ]

Reference： [1] Tetrahedron Letters, 2005, vol. 46, # 42, p. 7125 - 7128

8
[ 395-25-5 ]
[ 383-29-9 ]

Reference： [1] Russian Journal of Organic Chemistry, 1995, vol. 31, # 11, p. 1520 - 1525[2] Zhurnal Organicheskoi Khimii, 1995, vol. 31, # 11, p. 1692 - 1697
[3] Acta Chimica Academiae Scientiarum Hungaricae, 1954, vol. 4, p. 111,115
[4] Magnetic Resonance in Chemistry, 1989, vol. 27, # 4, p. 360 - 367
[5] Journal of the Chemical Society, Chemical Communications, 1982, # 23, p. 1352 - 1353
[6] Canadian Journal of Chemistry, 1987, vol. 65, p. 2421 - 2424
[7] Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical, 1986, vol. 25, # 7, p. 678 - 680
[8] Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical, 1989, vol. 28, # 3, p. 250 - 252
[9] Tetrahedron, 2001, vol. 57, # 7, p. 1369 - 1374
[10] Journal of the American Chemical Society, 1948, vol. 70, p. 1564,1565

9
[ 1156-50-9 ]
[ 383-29-9 ]

Reference： [1] Journal of Fluorine Chemistry, 1995, vol. 70, # 2, p. 201 - 206

10
[ 404-38-6 ]
[ 383-29-9 ]

Reference： [1] Journal of the American Chemical Society, 1948, vol. 70, p. 1564,1565

11
[ 462-06-6 ]
[ 383-29-9 ]
[ 141223-27-0 ]
[ 141223-28-1 ]

Reference： [1] Journal of Organic Chemistry, 1992, vol. 57, # 13, p. 3738 - 3740

12
[ 462-06-6 ]
[ 383-29-9 ]
[ 368-88-7 ]

Reference： [1] Synthesis, 1988, # 9, p. 674 - 679

13
[ 7790-94-5 ]
[ 462-06-6 ]
[ 383-29-9 ]

Reference： [1] Journal of the American Chemical Society, 1948, vol. 70, p. 654,656
[2] Journal of the American Chemical Society, 1940, vol. 62, p. 511,512

14
[ 383-29-9 ]
[ 108-95-2 ]
[ 1623-91-2 ]

Yield	Reaction Conditions	Operation in experiment
221 g	With potassium carbonate In N,N-dimethyl acetamide; toluene at 165℃; for 2 h; Inert atmosphere; Dean-Stark	To a three-neck flask equipped with a stirrer, nitrogen supply tube, and Dean-Stark trap, 228 g of potassium carbonate (reagent manufactured by Aldrich), 200 g of 4,4'-difluorodiphenyl sulfone, and 155 g of phenol were fed, followed by nitrogen purge, dehydration in 500 mL of N,N-dimethyl acetamide (DMAc) and 200 mL of toluene at 150° C., heating to remove toluene, and reaction at 165° C. for 2 hours. The resulting material was separated and extracted with chloroform/water, washed with methanol, and dried to obtain 221 g of a tetraphenyl compound. First, 221 g of the resulting tetraphenyl compound and 227 g of aluminum chloride were dissolved in 570 mL of dichloromethane, and then a dichloromethane solution (100 mL) containing 224 g of 4-fluorobenzenesulfonyl chloride was dropped at 0° C., followed by gradual heating to room temperature and reaction for 4 hours.

Reference： [1] Patent: US2014/213671, 2014, A1, . Location in patent: Paragraph 0188-0189

15
[ 383-29-9 ]
[ 139-02-6 ]
[ 1623-91-2 ]

Reference： [1] Patent: US2017/240723, 2017, A1, . Location in patent: Paragraph 0118; 0119

[ 383-29-9 ] Synthesis Path-Downstream 1~88

1
[ 462-06-6 ]
[ 349-88-2 ]
[ 383-29-9 ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 1499 - 1501
[2]Chemische Berichte,1953,vol. 86,p. 172,180

2
[ 462-06-6 ]
[ 383-29-9 ]

Reference： [1]Chemical Communications,2014,vol. 50,p. 15037 - 15040
[2]Journal of the American Chemical Society,1940,vol. 62,p. 511,512
[3]Acta Chimica Academiae Scientiarum Hungaricae,1954,vol. 4,p. 111,115
[4]Journal of the American Chemical Society,1948,vol. 70,p. 1564,1565

3
[ 383-29-9 ]
[ 917-58-8 ]
[ 339-25-3 ]

Reference： [1]Nippon Kagaku Zasshi,1955,vol. 76,p. 775,777
Chem.Abstr.,1957,p. 17793

4
[ 383-29-9 ]
[ 312-30-1 ]

Reference： [1]Chemische Berichte,1953,vol. 86,p. 172,180

5
[ 383-29-9 ]
[ 312-35-6 ]

Reference： [1]Nippon Kagaku Zasshi,1955,vol. 76,p. 775,777
Chem.Abstr.,1957,p. 17793

6
[ 404-38-6 ]
[ 383-29-9 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 1564,1565

7
[ 395-25-5 ]
[ 383-29-9 ]

Reference： [1]Russian Journal of Organic Chemistry,1995,vol. 31,p. 1520 - 1525
Zhurnal Organicheskoi Khimii,1995,vol. 31,p. 1692 - 1697
[2]Acta Chimica Academiae Scientiarum Hungaricae,1954,vol. 4,p. 111,115
[3]Magnetic Resonance in Chemistry,1989,vol. 27,p. 360 - 367
[4]Journal of the Chemical Society. Chemical communications,1982,p. 1352 - 1353
[5]Canadian Journal of Chemistry,1987,vol. 65,p. 2421 - 2424
[6]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1986,vol. 25,p. 678 - 680
[7]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1989,vol. 28,p. 250 - 252
[8]Tetrahedron,2001,vol. 57,p. 1369 - 1374
[9]Journal of the American Chemical Society,1948,vol. 70,p. 1564,1565

8
[ 462-06-6 ]
[ 383-29-9 ]
[ 368-88-7 ]

Reference： [1]Synthesis,1988,p. 674 - 679

9
[ 462-06-6 ]
[ 383-29-9 ]
[ 141223-27-0 ]
[ 141223-28-1 ]

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

10
[ 383-29-9 ]
[ 420-87-1 ]
[ 87014-32-2 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 1876 - 1878

11
[ 383-29-9 ]
[ 420-87-1 ]
[ 96308-23-5 ]

Reference： [1]Journal of Organic Chemistry,1985,vol. 50,p. 1876 - 1878

12
[ 383-29-9 ]
[ 68559-40-0 ]
[ 81943-93-3 ]

Reference： [1]Bulletin de la Societe Chimique de France,1982,vol. 2,p. 59 - 64

13
[ 1156-50-9 ]
[ 383-29-9 ]

Reference： [1]Journal of Fluorine Chemistry,1995,vol. 70,p. 201 - 206

14
[ 383-29-9 ]
[ 150-76-5 ]
[ 917868-79-2 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 5453 - 5456

15
[ 383-29-9 ]
[ 150-76-5 ]
[ 34018-55-8 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 5453 - 5456
[2]Canadian Journal of Chemistry,2012,vol. 90,p. 880 - 890

16
[ 88938-12-9 ]
[ 943722-36-9 ]
[ 383-29-9 ]
polymer; monomer(s): bis(4-fluorophenyl)sulfone; 9,9-bis(4-hydroxy-3-methylphenyl)fluorene; propyl-carbamic acid 3,5,3\,,5\-tetramethyl-4\-propylcarbamoyloxy-biphenyl-4-yl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 3879 - 3887

17
[ 88938-12-9 ]
[ 383-29-9 ]
polymer; monomer(s): bis(4-fluorophenyl)sulfone; 9,9-bis(4-hydroxy-3-methylphenyl)fluorene [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 3879 - 3887

18
[ 943722-36-9 ]
[ 383-29-9 ]
[ 80850-00-6 ]
polymer; monomer(s): bis(4-fluorophenyl)sulfone; 9,9-bis(4-hydroxy-3,5-dimethylphenyl)fluorene; propyl-carbamic acid 3,5,3\,,5\-tetramethyl-4\-propylcarbamoyloxy-biphenyl-4-yl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 3879 - 3887

19
[ 383-29-9 ]
[ 80850-00-6 ]
polymer; monomer(s): bis(4-fluorophenyl)sulfone; 9,9-bis(4-hydroxy-3,5-dimethylphenyl)fluorene [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 3879 - 3887

20
3,5-dihydroxybenzoic acid poly(ethylene oxide) ester, M_n of poly(ethylene oxide) side chain 2000 [ No CAS ]
[ 80-05-7 ]
[ 383-29-9 ]
[4-C₆H₄-SO₂-4-C₆H₄-[1,5-dioxy-3-(poly(ethylene-oxide)-oxycarbonyl)]-phenylene]n-[diphenylsulfone-4,4'-diyl-oxy-4-C₆H₄-C(CH₃)2-4-C₆H₄-oxy]m, M_n 58600, PDI 2.6 by GPC, with M_n of poly(ethylene oxide) side chain 2000 [ No CAS ]