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[ CAS No. 333-47-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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2D 3D

Chemical Structure| 333-47-1

Chemical Structure| 333-47-1

Structure of 333-47-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 333-47-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 333-47-1 ]

SDS Specification

Alternatived Products of [ 333-47-1 ]

Product Details of [ 333-47-1 ]

CAS No. :	333-47-1	MDL No. :	MFCD00040840
Formula :	C₇H₄BrF₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQQBVMXLTBXNLB-UHFFFAOYSA-N
M.W :	257.07	Pubchem ID :	736413
Synonyms :

Calculated chemistry of [ 333-47-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.05
TPSA :	25.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0102 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.00683 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0145 mg/ml ; 0.0000562 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 333-47-1 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 333-47-1 ]

* 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 [ 333-47-1 ]
Downstream synthetic route of [ 333-47-1 ]

[ 333-47-1 ] Synthesis Path-Upstream 1~1

1
[ 108-86-1 ]
[ 421-17-0 ]
[ 2252-45-1 ]
[ 333-47-1 ]
[ 1644-72-0 ]

Reference： [1] Journal of Organic Chemistry, 1964, vol. 29, p. 898 - 900
[2] , Gmelin Handbook: F: PerFHalOrg.1, 1.1.6.5.2, page 157 - 193,

[ 333-47-1 ] Synthesis Path-Downstream 1~25

1
[ 372-16-7 ]
[ 333-47-1 ]

Reference： [1]Zhurnal Obshchei Khimii,1954,vol. 24,p. 887
J. Gen. Chem. USSR (Engl. Transl.),1954,vol. 24,p. 885,886

2
[ 333-47-1 ]
[ 312-20-9 ]

Yield	Reaction Conditions	Operation in experiment
92%	With 3-chloro-benzenecarboperoxoic acid; In chloroform; at 20 - 60℃; for 14h;	(168a) 1-Bromo-4-[(trifluoromethyl)sulfonyl]benzene 4-Bromophenyltrifluoromethylsulfide (1.0 g, 3.9 mmol) was dissolved in chloroform (50 mL), and m-chloroperbenzoic acid (1.4 g, 8.2 mmol) was added thereto. The resulting mixture was stirred at room temperature for 2 hr and then stirred at 60C for 4 hr. To this reaction solution, m-chloroperbenzoic acid (0.67 g, 3.9 mmol) was added, and the resulting mixture was further stirred at 60C for 8 hr. The reaction solution was cooled to room temperature, and saturated aqueous sodium bicarbonate was added thereto. After extraction with methylene chloride, the organic layer was washed with water and brine, and then dried with anhydrous sodium sulfate. The solvent was evaporated under reduced pressure, and the resulting crude product was purified by silica gel column chromatography (Yamazen, eluding solvent: hexane/ethyl acetate) to obtain 1.0 g (yield: 92%) of the title compound as a white solid. 1H-NMR (400 MHz, CDCl3) δ ppm: 7.93-7.82 (4H, m)
90%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; for 72h;Heating / reflux;	Dissolve l-bromo-4-trifluoromethyl sulfide (2. 5g, 9.7 mmol) in dichloromethane (100 mL) in a 250 mL flask equipped with a reflux condenser. Add meta- chloroperbenzoic acid (mCPBA, 6.1 g, 24.3 mmol, 68%) and heat the reaction to reflux for 3 days. Cool the reaction to room temperature and wash the organic layer with IN aqueous NaOH (100 mL). Separate and dry the organic layer with sodium sulfate. Filter and concentrate in vacuo to yield 2. 5 g of 1-bromo-4-trifluoromethanesulfonyl-benzene (90%). Charge a flame-dried flask with l-bromo-4-trifluoromethanesulfonyl-benzene (500 mg, 1.73 mmol), bis (pinacolato) diboron (523 mg, 2.07 mmol), [1, 1'- bis (diphenylphosphino) ferrocene] dichloropalladium (II), complex with dichloromethane (1: 1) (42 mg, 0. 05 mmol) and potassium acetate (467 mg, 5.2 mmol). Dissolve the solids with dimethylsulfoxide (9 mL) and heat to 80C under nitrogen for 4 hours. Cool the reaction to room temperature and dilute with benzene (50 mL). Wash the organic layer with water (20 mL) and brine (20 mL). Dry the organic layer with sodium sulfate, filter and concentrate in vacuo. Chromatograph the resultant oil on a SiOz column eluting with ethyl acetate in hexanes (20%) to yield 560 mg of the title compound (96%).
70%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 - 20℃;	Example 1039 Step 1 mCPBA (3.49 g, 77%, 15.6 mmol) was added to an ice-cold solution of Compound 1039A (1 g, 3.9 mmol) in CH2CI2 (19 ml). The reaction mixture was allowed to warm to rt, and was stirred overnight. The mixture was diluted with CH2CI2 and was washed sequentially with saturated aq sodium bicarbonate and brine. The organic solution was dried over MgSO4, filtered and concentrated. The resulting crude product was purified by sgc (0-50% EtOAc-hexanes gradient) to afford Compound 1039B (787 mg, 70%).

Reference： [1]Patent: EP1798229,2007,A1 .Location in patent: Page/Page column 154
[2]Patent: WO2004/9086,2004,A1 .Location in patent: Page/Page column 24-25
[3]Chemistry - A European Journal,2007,vol. 13,p. 1481 - 1498
[4]Chemistry - A European Journal,2017,vol. 23,p. 14345 - 14357
[5]Patent: WO2007/84451,2007,A1 .Location in patent: Page/Page column 150
[6]Journal of Organic Chemistry,1960,vol. 25,p. 60 - 65
[7]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,1992,vol. 217,p. 19 - 24
[8]Journal of Medicinal Chemistry,2012,vol. 55,p. 6512 - 6522
[9]Angewandte Chemie - International Edition,2018,vol. 57,p. 16431 - 16435
Angew. Chem.,2018,vol. 130,p. 16669 - 16673,5

3
[ 2314-97-8 ]
[ 106-53-6 ]
[ 333-47-1 ]

Yield	Reaction Conditions	Operation in experiment
78%		Typical procedure: Sodium-hydride (1.20 g, 28.5 mmol, 57% dispersion in oil) is washed free from the oil with pentane (3 × 10 ml) and is suspended in 25 ml of DMF. The thiol (25 mmol) is added in small portions under nitrogen atmosphere and the mixture is stirred at 20 C for 15 min. A pre-weighed rubber balloon is charged with CF3I (6.5-7.0 g, 33-35 mmol, 1.3-1.4 equivalent) at ambient temperature and is fixed to the neck of the flask. The mixture immediately turns yellow and is stirred overnight at room temperature. To the end of stirring a white precipitate is formed, the slurry is poured to 200 ml of water and the mixture is set for distillation. The product is isolated with steam distillation, the organic layer is separated from the aqueous one, this latter is extracted with ether (2 × 15 ml), the united organic phases are washed with water (3 × 10 ml), and with brine (10 ml) and dried (Na2SO4). Upon filtration, the evaporation of ether under reduced pressure (∼16 mmHg) leaves the pure product. Analytically pure samples are obtained by vacuum-distillation. Yield: 5.01 g (78%) colorless liquid from 4.73 g (25.0 mmol) of 1g, only steam-distilled. Lit refPreviewPlaceHolder[20] bp 190-191 C. GC assay: 99%, tRET: 8.30 min. 1H NMR (CDCl3): δ 7.50 (d, 2H, J = 8.5 Hz), 7.55 (d, 2H, J = 8.6 Hz). 13C NMR (CDCl3): 123.5 (q, JC,F = 21.8 Hz), 129.2 (q, JC,F = 308.1 Hz), 125.9, 132.8, 137.7. 19F NMR (CDCl3): δ -42.7. MS (EI+): m/z (%) = 256 (97) [M]+, 187 (95) [M-CF3]+, 158 (25) [M-F-Br]+, 108, (67) [M-CF3-Br]+, 75 (29) [C6H3]+, 69 (100) [CF3]+, 63 (59) [C5H3]+, 50 (56) [C4H2]+, 45 (25) [HCS]+.

Reference： [1]Journal of Fluorine Chemistry,2011,vol. 132,p. 1241 - 1246
[2]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,1992,vol. 217,p. 19 - 24
[3]Israel Journal of Chemistry,2000,vol. 40,p. 301 - 306
[4]Chemical Science,2014,vol. 5,p. 4768 - 4773

4
[ 333-47-1 ]
[ 364590-93-2 ]
4-trifluoromethyl-4'-trifluoromethylthiop-terphenyl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In 1,2-dimethoxyethane; toluene for 3h; Heating;

Reference： [1]Monde, Kenji; Tomita, York; Gilchrist Jr., M. Lane; McDermott, Ann E.; Nakanishi, Koji [Israel Journal of Chemistry, 2000, vol. 40, # 3-4, p. 301 - 306]

5
[ 1696-20-4 ]
[ 333-47-1 ]
1-(morpholin-4-yl)-2-(4-trifluoromethylsulfanylphenyl)ethanone [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 4976 - 4985

6
[ 333-47-1 ]
[ 4589-43-9 ]

Yield	Reaction Conditions	Operation in experiment
96%	With dihydrogen peroxide; trifluoroacetic acid; In water; at 25 - 28℃; for 24h;	General procedure: To the solution of sulfide 1, 3, or 5 (10 mmol) in CF3COOH (15-20 mL) 15 mass% aqueous solution of H2O2 (containing 10 mmol of H2O2) was added dropwise very slowly (during 40-90 min)at room temperature. Reaction is strongly exothermic; H2O2 was added at such a rate that the temperature was kept in the range 25-28 C inside the flask (20 C for compounds 1k, 3f,g, and 0 C for compounds 5e,f). Reaction mixture was stirred overnight at r.t. (for compound 3d -96h,for 7-7 days), poured into water, neutralized with solid NaHCO3 to pH=6-7, then extracted with ether or ethyl acetate (4x30 mL). Compounds 2k, 4f,g, and 6e,f were extracted with dichloromethane before neutralizing the TFA with NaHCO3. The organic phase was washed with water (4 20 mL),dried with MgSO4 or Na2SO4. Solvent was removed at atmospheric pressure for low-boiling liquids or on a rotary evaporator for solids or high-boiling liquids. Crude product was analyzed by NMR and purified if necessary.
74.6%	With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0℃; for 18h;	m-CPBA (73%, 600 mg, 2.54 mmol) was added portionwise to a solution of 1- bromo-4-[(trifluoromethyl)sulfanyl]benzene (500 mg, 1.94 mmol) in DCM (25 mL) at0C and the reaction mixture was allowed to warm to room temperature with stirring for18 h. The mixture was diluted with water (50 mL), then extracted with DCM (2 x 25 mL). The combined organic layers were washed with saturated aqueous NaHCO3 solution (50 mL) and dried over sodium sulfate, then filtered and concentrated under reduced pressure. The resulting colourless oil was purified by chromatography on silicagel, eluting with 0-100% ethyl acetate in heptanes, to afford the title compound (417 mg,74.6%) as a colourless oil that solidified upon standing. H (500 MHz, CDC13) 7.78-7.75 (m, 2H), 7.66 (d, J 8.4 Hz, 2H).
53%	With dihydrogen peroxide; In acetic acid; at 20 - 40℃; for 15.4167h;	358 mg of hydrogen peroxide and 360 μl of acetic acid are added at 40 C. to 474 mg of 1-bromo-4-[(trifluoromethyl)thio]benzene in 2.55 ml of acetic acid. 322 mg of hydrogen peroxide are then added. The reaction mixture is refluxed for 3 hours 25 minutes and . . . at room temperature for 12 hours and is then poured onto 9 ml of ice. The white precipitate obtained is filtered off, washed with cold water and then purified by chromatography on a silica gel column using a petroleum ether/ethyl acetate mixture, 9/1 v/v, as the eluent (yield 53%). M.p.=64-66 C.

4.29 g

With 3-chloro-benzenecarboperoxoic acid; In toluene; at 1 - 20℃;

A 250-mL 3 -necked round-bottomed flask equipped with thermometer was charged with l-bromo-4-((trifluoromethyl)sulfanyl)benzene (5.00 g, 19.5 mmol, Combi-Blocks, San Diego, CA) and toluene (50 mL). The solution was cooled to 1 to 2 C in ice-water bath. 3-Chlorobenzoperoxoic acid (4.81 g, 21.5 mmol, Sigma-Aldrich, St. Louis, MO) was added portion- wise over a 15 min period, using total of 10 mL of toluene for rinsing. The internal temperature stayed under 3 C during the addition. The resulting white cloudy mixture was stirred at about 1 C for 6 h. The reaction mixture was allowed to warm up to rt slowly and stirred for overnight at rt. 2 M K3PO4 (50 mL) was added slowly to the reaction mixture. The mixture was extracted with EtOAc (2 x 50 mL), and the combined organic phases were washed with water (60 mL) and saturated aqueous sodium chloride (60 mL). The organic phase was dried over sodium sulfate, filtered, and concentrated under a vacuum. The crude product was purified by column chromatography (150 g of silica, 0 to 10% EtOAc in hexanes) to afford l-bromo-4-((trifluoromethyl)sulfinyl)benzene (4.29 g) as glassy white solid.

Reference： [1]Molecules,2019,vol. 24
[2]RSC Advances,2020,vol. 10,p. 34534 - 34540
[3]Angewandte Chemie - International Edition,2016,vol. 55,p. 7203 - 7207
Angew. Chem.,2016,p. 7319 - 7323
[4]Journal of Medicinal Chemistry,2014,vol. 57,p. 3094 - 3116
[5]Patent: WO2015/86506,2015,A1 .Location in patent: Page/Page column 157
[6]Patent: US2004/138287,2004,A1 .Location in patent: Page/Page column 9
[7]Patent: WO2014/35872,2014,A1 .Location in patent: Page/Page column 82-83

7
[ 42142-52-9 ]
sodium hydride mineral oil [ No CAS ]
[ 333-47-1 ]
[ 126407-29-2 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl acetamide; water; ethyl acetate;	EXAMPLE 3 N-Methyl-gamma-{4-[(trifluoromethyl)thio]phenoxy}benzenepropanamine ethanedioate To a suspension of 2 g of a 60% sodium hydride mineral oil dispersion and 25 ml of N,N-dimethylacetamide were added a solution of 8.26 g of alpha-[2-(methylamino)ethyl]benzenemethanol in 75 ml of N,N-dimethylacetamide over a 30-minute period. After stirring for one hour, the mixture was heated at 50-60 C. for 30 minutes. p-Bromophenyl trifluoromethyl sulfide (12.85 g) was added and the mixture heated at 100 C. for 2.5 hours. After cooling, the mixture was stirred at room temperature overnight. The solution was poured into 250 ml of cold water and extracted three times with diethyl ether. The combined ether extracts were washed first with water, then with a saturated sodium chloride solution, dried over sodium sulfate, and evaporated in vacuo. The resulting oil was purified by high pressure liquid chromatography over silica gel eluding with methylene/chloride/methanol/ammonium hydroxide (100:5:1). The appropriate fractions were combined and evaporated to provide 1.59 g of the title product base as an oil. The oxalate salt was made in warm ethyl acetate and the resulting product crystallized from isopropanol to provide 1.64 g of the title product as colorless crystals, m.p. 173-174 C. (with decomposition). Analysis calculated for C19 H20 F3 NO5 S: Theory: C, 52.90; H, 4.67; N, 3.25; Found: C, 53.20; H, 4.80; N, 3.08.

Reference： [1]Patent: US5238959,1993,A

8
[ 333-47-1 ]
[ 107-19-7 ]
[ 942596-10-3 ]

Yield	Reaction Conditions	Operation in experiment
90%	With copper(l) iodide; 1,8-diazabicyclo[5.4.0]undec-7-ene;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; at 20 - 50℃;	To a degassed solution of 1-bromo-4-(trifluoromethylsulfanyl)benzene (4.8 g, 18.7 mmol) in tetrahydrofuran (40 mL) was added in the following order: copper(l) iodide (106 mg, 0.56 mmol), tetrakis(triphenylphosphine)palladium (647 mg, 0.56 mmol) and 1 ,8-diaza- bicyclo[5.4.0]undec-7-ene (3.36 mL, 22.3 mmol). The resulting mixture was degassed one more time and a solution of propargyl alcohol (1.30 mL, 22.3 mmol) in tetrahydrofuran (5 mL) was added over period of 10 min. The reaction mixture was slowly heated up to 50 C and then stirred at this temperature for 6 h and then left to stand at ambient temperature over night. The mixture was diluted with ether (50 mL) and acidified with 5% hydrochloric acid to pH 2. Ethereal solution was washed with water (2 x 15 mL), saturated solution of sodium hydrogen carbonate (15 mL) and brine (15 mL), dried with anhydrous magnesium sulfate and evaporated in vacuo. The residue was purified by column chromatography (silica gel Fluka 60, hexanes/ethyl acetate 85:15) affording 3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-yn-1-ol. Yield: 3.85 g (90 %).RF (SiO2, hexanes/ethyl acetate 3:1 ): 0.25.1H NMR spectrum (300 MHz, CDCI3, δH): 7.60 (d, J=8.5 Hz, 2 H); 7.47 (d, J=8.5 Hz, 2 H); 4.52 (d, J=6.1 Hz, 2 H); 1.84 (t, J=6.2 Hz, 1 H).

Reference： [1]Patent: WO2007/71766,2007,A2 .Location in patent: Page/Page column 156
[2]Journal of the American Chemical Society,2017,vol. 139,p. 8114 - 8117

9
[ 108-86-1 ]
[ 421-17-0 ]
[ 2252-45-1 ]
[ 333-47-1 ]
[ 1644-72-0 ]

Reference： [1]Journal of Organic Chemistry,1964,vol. 29,p. 898 - 900
[2]Gmelin Handbuch der Anorganischen Chemie,Gmelin Handbook: F: PerFHalOrg.1, 1.1.6.5.2, page 157 - 193

10
[ 701270-84-0 ]
[ 333-47-1 ]
[ 73183-34-3 ]
[ 701271-47-8 ]

Yield	Reaction Conditions	Operation in experiment
21%		4- (TRIFLUOROMETHYLTHIO) BROMOBENZENE (from Lancaster, 0.67 g, MW 257.07, 1.2 eq), bis- pinacol diborane (from Aldrich, 0.73 g, MW 253.95, 1.3 eq), potassium acetate (from Aldrich, 0.86 g, MW 98.14, 4.0 eq), and (1, 1'BIS- (DIPHENYLPHOSPHINO)-FERROCENE) palladium dichloride (from Aldrich, 0.09 g, MW 816.64, 0.03 eq) were slurried in N, N-dimethylacetamide (5 ml). The resulting mixture was heated at 80C for 2 hr. At this point no bromide was detected by HPLC. Additional (1, 1'bis- (diphenylphosphino)- ferrocene) palladium dichloride (from Aldrich, 0.09 g, MW 816.64, 0.03 eq) was added, along with aqueous sodium carbonate (2 M, 3.3 ML, 3.0 eq) and TERT-BUTYL-4- [ (2-BROMO- 1, 3-benzothiazol-6-yl) sulfonyl] tetrahydro-2H-pyran-4-carboxylate (1.0 g, MW 462.38, 1.0 eq, prepared in accordance with Part C, Example 9). Stirring was continued at 80C for an additional 2 hr. Afterward, the reaction was quenched with water (5 ml). The mixture was then filtered through a Celite pad. The filtrate was extracted with ethyl acetate (3x15 ml). The organics were combined and then washed with water (2x30 ml), washed with brine (1X30 ml), dried over sodium sulfate, filtered, and concentrated to form a black residue. The residue was chromatographed on silica gel (ethyl acetate/hexanes) to afford the desired ester as a white solid (0.25g, 21% YIELD). TH NMR AND LCMS CONFINNED THE presence of the desired ester. The"equivalents"above indicate equivalents relative to the CHARGED AMOUNT OF TERT-BUTYL-4- [ (2-BROMO-1, 3-BENZOTHIAZOL-6-YL) SULFONYL] TETRAHYDRO- 2H-pyran-4-carboxylate.

Reference： [1]Patent: WO2004/48368,2004,A2 .Location in patent: Page 185; 186

11
[ 333-47-1 ]
[ 73183-34-3 ]
[ 1005206-25-6 ]

Yield	Reaction Conditions	Operation in experiment
64%	With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In N,N-dimethyl-formamide; at 90℃; for 3.5h;Inert atmosphere;	A suspension of 1-bromo-4-[(trifluoromethyl)thio]benzene (5.74 mL, 38.2 mmol), bis(pinacolate)diboron (9.70 g, 38.2 mmol), [1,1'-bis(diphenylphosphino)ferrocene]palladium(II) chloride dichloromethane complex (0.934 g, 1.15 mmol) and potassium acetate (11.3 g, 115 mmol) in N,N-dimethylformamide (100 mL) was stirred under an argon atmosphere at 90 C. for 3.5 hr. After cooling, the reaction mixture was diluted with ethyl acetate, washed twice with water and once with saturated brine, dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate=3/1) and recrystallized from hexane to give the title compound (7.38 g, yield 64%) as colorless crystals.melting point 118-119 C.1H NMR (CDCl3) δ 1.35 (12H, s), 7.62-7.66 (2H, m), 7.82-7.86 (2H, m).Elemental analysis (for C13H16BF3O2S)Calculated (%): C, 51.34; H, 5.30.Found (%): C, 51.42; H, 5.25.

Reference： [1]Patent: US2010/69381,2010,A1 .Location in patent: Page/Page column 71
[2]Journal of Medicinal Chemistry,2019,vol. 62,p. 4056 - 4073

12
[ 333-47-1 ]
[ 1005206-25-6 ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 166 - 169

13
[ 13826-27-2 ]
[ 333-47-1 ]
C₁₃H₈BF₃O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In ethanol at 80℃; for 2h; Inert atmosphere;	General procedure: General procedure: The synthetic procedure for pentafluorophenyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonate (a) is presented as an example (Scheme 1). 2,2'-Bis(1,3,2-benzodioxaborole) (cat2B2, 262 mg, 1.10 mmol), PdCl2(dppf) (25 mg, 0.030 mmol), AcOK (294 mg, 3.0 mmol), pentafluorophenyl 4-bromobenzenesulfonate (403 mg, 1.0 mmol), and EtOH (6.0 mL) were charged in a reaction vessel under an Ar atmosphere. The resulting mixture was stirred for 2 h at 80 °C. After cooling to room temperature, pinacol (260 mg, 2.20 mmol) was added to the mixture. The mixture was further stirred for 30 min at room temperature. H2O and n-hexane were added to the mixture and the product was extracted into the organic layer. After drying the organic layer with anhydrous MgSO4, solids were removed by filtration. The filtrate was concentrated. The product was obtained as a white solid by Kugelrohr distillation.

Reference： [1]Takagi, Jun; Yamakawa, Tetsu [Tetrahedron Letters, 2013, vol. 54, # 2, p. 166 - 169]

14
[ 333-47-1 ]
[ 590-29-4 ]
[ 330-17-6 ]

Yield	Reaction Conditions	Operation in experiment
78%	With [PhCOPd(PtBu₃)I]; dtbpf In 2-methyltetrahydrofuran at 80℃; for 18h; Inert atmosphere;

Reference： [1]Korsager, Signe; Taaning, Rolf H.; Skrydstrup, Troels [Journal of the American Chemical Society, 2013, vol. 135, # 8, p. 2891 - 2894]

15
[ 5467-74-3 ]
[ 2923-18-4 ]
[ 333-47-1 ]

Yield	Reaction Conditions	Operation in experiment
16%	With potassium phosphate; 1,10-Phenanthroline; copper(I) thiocyanate; sulfur; silver carbonate In N,N-dimethyl-formamide at 130℃; for 24h; Inert atmosphere; Sealed tube; Glovebox;	4.2. General procedure for synthesis of aryl trifluoromethylthioethers General procedure: In a glovebox, to a test tube equipped with a magnetic stir bar, aryl boronic acid 1 (0.2 mmol), CuSCN (24.1 mg, 0.2 mmol, 1 equiv), 1,10-phenanthroline (36.0 mg, 0.2 mmol, 1 equiv), S8 (19.2 mg, 0.6 mmol, 3.0 equiv), CF3CO2Na (136 mg, 1.0 mmol, 5 equiv), Ag2CO3 (110 mg, 0.4 mmol, 2.0 equiv), K3PO4 (127 mg, 0.6 mmol, 3.0 equiv), and DMF(4 mL) were added. The vessel was sealed with a septum and taken out from the glovebox. The mixture was stirred vigorously at 130 °C for 24 h. Phenyl trifluoromethyl sulfide (35.6 mg, 0.2 mmol) was added as an internal standard, and the yield of the crude reaction was measured by 19F NMR before workup. The reaction solution was filtered through Celite on silica and the filter cake was washed with diethyl ether. The filtrate was then washed with brine and concentrated. The residue was purified by silica gel column chromatography with petroleum ether to provide pure aryl trifluoromethyl thioether.

Reference： [1]Zhai, Lijuan; Li, Yaming; Yin, Jun; Jin, Kun; Zhang, Rong; Fu, Xinmei; Duan, Chunying [Tetrahedron, 2013, vol. 69, # 48, p. 10262 - 10266]

16
[ 2926-29-6 ]
[ 106-53-6 ]
[ 333-47-1 ]

Yield	Reaction Conditions	Operation in experiment
71%	With dipotassium peroxodisulfate; silver nitrate; In water; acetonitrile; at 80℃; for 24h;Inert atmosphere;	General procedure: A reaction tube was charged with 4-methylbenzenethiol (1b) (24.8 mg, 0.2 mmol) at room temperature, then trifluoromethanesulfinate (62.4 mg, 0.4 mmol), silver nitrate (3.4 mg, 0.02 mmol), potassium persulfate (108 mg, 0.4 mmol) and MeCN/H2O (1:1, 0.8 mL) were added. The resulting mixture was stirred at 80 under argon atmosphere for 24 h. After cooling to room temperature, the reaction mixture was quenched and purified by flash silica gel column chromatography (eluent: petroleum ether/EtOAc) to afford the desired product 3b (23.0 mg, 60%).

Reference： [1]Catalysis science and technology,2016,vol. 6,p. 417 - 421
[2]Journal of Fluorine Chemistry,2017,vol. 193,p. 113 - 117
[3]Journal of Organic Chemistry,2021,vol. 86,p. 16114 - 16120

17
[ 3226-41-3 ]
[ 2923-16-2 ]
[ 333-47-1 ]

Reference： [1]Chemistry - A European Journal,2015,vol. 21,p. 17220 - 17223

18
α,α-difluoro(4-bromophenylthio)acetic acid [ No CAS ]
[ 333-47-1 ]

Yield	Reaction Conditions	Operation in experiment
87%	With silver trifluoromethanesulfonate; Selectfluor; trifluoroacetic acid; In dichloromethane; water; at 55℃; for 1.5h;Inert atmosphere; Glovebox;Catalytic behavior;	General procedure: A microwave vial (5 mL) was sealed under inert atmosphere (ArGlovebox) with a stir bar, Selectfluor (177.1 mg, 0.5 mmol, 2 equiv),silver trifluoromethanesulfonate (12.8 mg, 0.05 mmol, 20 mol%) andarylmercaptodifluoroacetic acids (0.25 mmol, 1.0 equiv). To this vial,DCM (1.8 mL) and trifluoroacetic acid (76.5 μL, 1.0 mmol, 4.0 eq.) aswell as water (0.2 mL) were added and the mixture was heated for90 min at 55 C. The resulting mixture was cooled down to room temperature,diluted with dichloromethane (4 mL), washed with water(3 ×5 mL) and brine (5 mL), dried over anhydrous MgSO4 and filtered.The resulting extract was concentrated in a rotary evaporator. The resultingcrude product was dissolved in a small quantity of dichloromethaneand loaded on to a silica cartridge (10 g, Biotage), airdried and eluted with pentane. The pure fractions were combined andsolvent evaporated to obtain the pure products.

Reference： [1]Journal of Fluorine Chemistry,2017,vol. 203,p. 130 - 135
[2]Organic Letters,2016,vol. 18,p. 3754 - 3757

19
[ 1413732-47-4 ]
[ 5467-74-3 ]
[ 333-47-1 ]

Yield	Reaction Conditions	Operation in experiment
88%Spectr.	With oxygen; In 1-methyl-pyrrolidin-2-one; at 20.0℃; for 1.0h;	General procedure: Arylboronic acid 2 (0.12 mmol) and (bpy)Cu(SCF3) 1 (0.1 mmol) were added to a Schlenk flask fitted with magnetic stir bar and O2 balloon. The flask was evacuated and back filled with O2. The solvent NMP (2.0 mL) was added by syringe at room temperature and the solution was stirred for 1 h. For the products reported with isolated yields (3a, 3k, 3l, 3m, 3n, 3o, 3p, 3q, 3r, 3s, 3t, 3u and 3w), the reaction mixture was diluted with EtOAc, then washed with water and brine. The organic phase was dried over anhydrous Na2SO4 and filtered. The filtrate was concentrated under reduced pressure and the residue was purified by flash chromatography on silica gel (n-hexane/ethyl acetate gradient) to afford the desired compounds. Gram-scale synthesis of compound 5 was prepared following the similar procedure. The relatively volatile products (3b, 3c, 3d, 3e, 3f, 3g, 3h, 3i, 3j and 3v) were not isolated and their yields were determined by 19F NMR measurement in CDCl3 of the reaction mixture. For the products reported with 19F NMR yields, PhOCF3 (1.0 equiv) was added to the reaction mixture as internal standard added after the reaction completed. The reaction mixture was purified by flash chromatography on silica gel (pentane/diethyl ether gradient) to afford the desired compounds.

Reference： [1]Journal of Fluorine Chemistry,2017,vol. 194,p. 73 - 79

20
[ 372-16-7 ]
[ 333-47-1 ]
bis(4-trifluoromethylsufanylphenyl)amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With 1,1'-bis-(diphenylphosphino)ferrocene; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium tert-butylate; In toluene; at 120℃; for 5h;Inert atmosphere;	Compound 4 [4-(trifluoromethylsufanyl)bromobenzene] (21.42 g,0.083 mol) and compound 5 [4-(trifluoromethylsufanyl)phenylamine](19.31 g, 0.1 mol) were added to dry toluene solution(300 mL). 1,10-Bis(diphenylphosphino)ferrocene (DPPF) (6.65 g,12 mmol), [1,10-bis(diphenylphosphino)ferrocene]palladium(II)dichloride dichloromethane adduct [(DPPF)PdCl2.CH2Cl2] (0.33 g,0.4 mmol) and potassium tert-butoxide (KOtBu) (9.61 g, 0.1 mol)were added to the reaction mixture under nitrogen atmosphere.The reaction was stirred for 5 h at 120 C. After completing the reaction, the mixture was poured into water (100 mL); the organiclayer was extracted with ethyl acetate and distilled water. Theobtained organic layer was isolated by silica gel column chromatographyusing the ethyl acetate: petroleum ether (1: 9) to get the oily product. Yield 73%. 1H NMR (300 MHz, Chloroform-d) delta = 7.57 (d,J = 8.6 Hz, 4H), 7.13 (d, J = 8.7 Hz, 4H), 6.08 (s, 1H). 13C NMR (126 MHz, Chloroform-d) delta = 144.82, 138.53, 115.83, 60.84.

Reference： [1]Dyes and Pigments,2017,vol. 139,p. 747 - 755

21
2,8-difluoro-5-(trifluoromethyl)-5Hdibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate [ No CAS ]
[ 106-53-6 ]
[ 333-47-1 ]

Yield	Reaction Conditions	Operation in experiment
67%	With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 1h;	Perfluoroalkylation of organic compounds with S-(perfluoroalkyl)-dibenzothiophene trifluoromethanesulfonate (I)The perfluoroalkylation of other organic compounds can be performed with reference to the following general steps. Chemical test usedThe agents, reaction conditions and reaction results are listed in Table 2 below

Reference： [1]Patent: CN107540655,2018,A .Location in patent: Paragraph 0100; 0104

22
[ 333-47-1 ]
2-[5-(2-aminophenyl)tetrazol-2-yl]ethanol [ No CAS ]
2-(5-(2-((4-((trifluoromethyl)thio)phenyl)amino)phenyl)-2H-tetrazol-2-yl)ethanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51.5%	With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; XPhos; In 1,4-dioxane; at 30 - 100℃; for 16h;Inert atmosphere;	[00736] The mixture of compound 248-1 (50 mg, 0.24 mmol, 1 eq) , compound 248-2 (94.0 mg, 0.36 mmol, 54.9 uL, 1.5 eq), Pd2(dba)3 (22.3 mg, 24.4 umol, 0.1 eq), XPhos (23.2 mg, 48.7 umol, 0.2 eq) and K2C03 (67.4 mg, 0.49 mmol, 2 eq) in dioxane (3 mL) at 30C was purged and degassed with N2 for 3 times, and then stirred at 100C under N2 for 16 h. LCMS showed starting material was consumed completely and 70% of desied product was formed. The mixture was concentrated to give a residue. The residue was purified by prep-HPLC to give Compound 248 (47.86 mg, 0.13 mmol, 51.5% yield). LCMS (ESI): RT = 0.822 min, mass calc. for Ci6Hi4F3N5OS 381.09, m/z found 381.9[M+1]+; 1HNMR (400 MHz, DMSO-i_) 8.83 (s, 1H), 8.06 (d, J= 6.8 Hz, 1H), 7.55 (d, J= 8.5 Hz, 3H), 7.52- 7.46 (m, 1H), 7.22 (d, J= 8.5 Hz, 2H), 7.20 - 7.14 (m, 1H), 5.10 (t, J = 5.6 Hz, 1H), 4.77 (t, J= 5.3Hz, 2H), 3.95 (q, J= 5.5 Hz, 2H).

Reference： [1]Patent: WO2018/204532,2018,A1 .Location in patent: Paragraph 00736

23
[ 673-40-5 ]
[ 811-68-7 ]
[ 333-47-1 ]

Yield	Reaction Conditions	Operation in experiment
78%	With copper(l) iodide; potassium carbonate; In acetonitrile; at 20℃; for 12h;	General procedure: In an oven-dried 25 mL plug tube equipped with a stir bar were added arenediazonium salts 1a-w (0.5 mmol), AgSCF3 (156 mg, 0.75 mmol), CuI (95 mg, 0.5 mmol), K2CO3 (138 mg, 1.0 mmol). 5 ml of acetonitrile without further purification was added. The reaction mixture was stirred at room temperature for 12 h. After the reaction, the reaction mixture was diluted with dichloromethane (DCM), filtered through a plug of celite and washed with dichloromethane. The reaction mixture was extracted with DCM (3×10 mL). The combined organic layer was washed with brine (30 mL) and dried over anhydrous Na2SO4, then concentrated under vacuum and purified by silica gel flash column chromatography using hexane as eluent.

Reference： [1]Tetrahedron Letters,2019,vol. 60,p. 1404 - 1407

24
[ 333-47-1 ]
potassium benzyltrifluoroborate [ No CAS ]
C₁₄H₁₁F₃S [ No CAS ]

Reference： [1]ACS Catalysis,2020,vol. 10,p. 3526 - 3532

25
[ 7343-33-1 ]
[ 333-47-1 ]
3-bromo-1-(4-((trifluoromethyl)thio)phenyl)-1H-1,2,4-triazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38%	With copper (II) acetylacetonate; caesium carbonate; In N,N-dimethyl-formamide; at 90 - 100℃; for 42h;Inert atmosphere;	Copper(II) acetylacetonate (0.509 g, 1.945 mmol), cesium carbonate (12.7 g, 38.9 mmol), and <strong>[333-47-1](4-bromophenyl)(trifluoromethyl)sulfane</strong> (2.92 mL, 19.5 mmol) were combined in an oven-dried round bottom flask. Acetylacetone (0.799 mL, 7.78 mmol), DMF (40 mL) and 3-bromo-1H-1,2,4-triazole (3.45 g, 23.3 mmol) were added. The flask was evacuated under vacuum and backfilled with nitrogen thrice until bubbling subsided. The flask was placed in a pre-heated mantle at 90 C and the reaction mixture was allowed to stir at that temperature for 18 h. LC-MS indicated incomplete conversion. The reaction mixture was allowed to cool to room temperature, and upon evacuation under vacuum, no bubbles formed, meaning the reaction remained well-deoxygenated. Additional copper(II) acetylacetonate (0.509 g) was added, and the reaction mixture was allowed to proceed at 100 C for another 24 h. At this time, the reaction was stopped. After cooling to room temperature, the reaction mixture was diluted with water, causing a black solid to precipitate. The solid was collected by vacuum filtration and was washed with water. The collected solid was adsorbed onto diatomaceous earth. Purification by normal-phase high- performance liquid-chromatography, eluting with 0- 5% methanol-DCM afforded the title compound as a white solid (2.4 g, 38%):1H NMR (300 MHz, CDCl3) d 8.50 (s, 1H), 7.82 (d, J = 8.7 Hz, 2H), 7.78- 7.70 (m, 2H);19F NMR (376 MHz, CDCl3) d - 42.47; ESIMS m/z 323 ([M-H]-).

Reference： [1]Patent: WO2021/11722,2021,A1 .Location in patent: Page/Page column 309-310

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