5-Fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride

Base Information

• Chemical Name: 5-Fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• CAS No.: 404964-34-7
• Molecular Formula: C9H6ClFO2S2
• Molecular Weight: 264.729
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50379112
• Nikkaji Number: J2.036.741E
• Wikidata: Q82168776
• Mol file: 404964-34-7.mol

Synonyms:404964-34-7;5-fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride;5-Fluoro-3-methylbenzo[b]thiophene-2-sulfonyl chloride;5-Fluoro-3-methylbenzo[b]thiophene-2-sulphonyl chloride;SCHEMBL788282;5-fluoro-3-methyl-benzothiophene-2-sulfonyl Chloride;DTXSID50379112;ZPXXCKVUFYURAU-UHFFFAOYSA-N;MFCD02091512;AKOS015996794;PS-10850;CS-0211941;2-chlorosulfonyl-5-fluoro-3-methylbenzo[b]thiophene;5-fluoro-3-methylbenzothiophene-2-sulfonyl chloride;5-Fluoro-3-methylbenzo[b]thiophene-2-sulfonylchloride;3-Methyl-5-fluorobenzo[b]thiophene-2-sulfonic acid chloride;5-fluoro-3-methylbenzo[b]thiophene-2-sulfonyl chloride, AldrichCPR

Chemical Property of 5-Fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride

Chemical Property:

• PSA: 70.76000
• LogP: 4.35710
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 263.9481776
• Heavy Atom Count: 15
• Complexity: 341

Purity/Quality:

97% ^*data from raw suppliers

5-Fluoro-3-methylbenzo[b]thiophene-2-sulfonyl chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(SC2=C1C=C(C=C2)F)S(=O)(=O)Cl

Technology Process of 5-Fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride

There total 4 articles about 5-Fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

5-fluoro-3-methyl-benzo[b]thiophene-2-sulfonic acid (1353433-16-5) → 5-fluoro-2-chlorosulfonyl-3-methylbenzo[b]thiophene (404964-34-7)

Guidance literature:

With trichlorophosphate; at 60 ℃;

Reference yield: 74.0%

5-fluoro-3-methyl-benzo[b]thiophene (17514-63-5) → 5-fluoro-2-chlorosulfonyl-3-methylbenzo[b]thiophene (404964-34-7)

Guidance literature:

With chlorosulfonic acid; In chloroform;

DOI:10.1016/j.bmcl.2003.08.040

Reference yield:

4-Fluorothiophenol (371-42-6) → 5-fluoro-2-chlorosulfonyl-3-methylbenzo[b]thiophene (404964-34-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 94 percent / K₂CO₃ / acetone

2: 69 percent / P₂O₅; H₃PO₄

3: 74 percent / ClSO₃H / CHCl₃

With chlorosulfonic acid; phosphoric acid; phosphorus pentoxide; potassium carbonate; In chloroform; acetone;

DOI:10.1016/j.bmcl.2003.08.040

upstream raw materials:

5-fluoro-3-methyl-benzo[b]thiophene

4-Fluorothiophenol

1-(4-fluoro-phenylsulfanyl)propan-2-one

5-fluoro-3-methyl-benzo[b]thiophene-2-sulfonic acid

Downstream raw materials:

TY-51076

5-Fluoro-3-methyl-benzo[b]thiophene-2-sulfonic acid (4-pyridin-4-yl-phenyl)-amide

4-[4-(5-fluoro-3-methyl-benzo[b]thiophene-2-sulfonylamino)-3-methanesulfonyl-phenyl]-piperidine-1-carboxylic acid tert-butyl ester

5-fluoro-N-(2-{[(3,4-dichlorophenyl)sulfonyl]amino}phenyl)-3-methyl-1-benzothiophene-2-sulfonamide