4,5,6,7-Tetrahydro-1-benzothiophene-2-sulfonyl chloride

Base Information

• Chemical Name: 4,5,6,7-Tetrahydro-1-benzothiophene-2-sulfonyl chloride
• CAS No.: 128852-17-5
• Molecular Formula: C₈H₉ClO₂S₂
• Molecular Weight: 236.743
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID401207039
• Mol file: 128852-17-5.mol

Synonyms:128852-17-5;4,5,6,7-tetrahydro-1-benzothiophene-2-sulfonyl chloride;4,5,6,7-Tetrahydrobenzo[b]thiophene-2-sulfonyl chloride;4,5,6,7-Tetrahydro-1-benzothiophene-2-sulfonylchloride;Benzo[b]thiophene-2-sulfonyl chloride, 4,5,6,7-tetrahydro- (9CI);SCHEMBL17850513;DTXSID401207039;MFCD18825753;AKOS006336305;AS-9640;CS-0444362;EN300-1987362

Chemical Property of 4,5,6,7-Tetrahydro-1-benzothiophene-2-sulfonyl chloride

Chemical Property:

• Melting Point: 64-66℃
• PSA: 70.76000
• LogP: 3.63520
• Sensitive.: Moisture Sensitive
• Water Solubility.: Slightly soluble in water
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 235.9732496
• Heavy Atom Count: 13
• Complexity: 283

Purity/Quality:

99%, ^*data from raw suppliers

4,5,6,7-Tetrahydrobenzo[B]Thiophene-2-SulfonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C=C(S2)S(=O)(=O)Cl
• Uses: 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-sulfonyl chloride is used as pharmaceutical intermediate.

Technology Process of 4,5,6,7-Tetrahydro-1-benzothiophene-2-sulfonyl chloride

There total 2 articles about 4,5,6,7-Tetrahydro-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:

4,5,6,7-tetrahydrobenzo[b]thiophene (13129-17-4) → 4,5,6,7-Tetrahydro-benzo[b]thiophene-2-sulfonyl chloride (128852-17-5)

Guidance literature:

With chlorosulfonic acid; In chloroform; at 0 ℃; for 0.5h;

DOI:10.1021/jm00094a013

Reference yield:

4-keto-4,5,6,7-tetrahydrothianaphthene (13414-95-4) → 4,5,6,7-Tetrahydro-benzo[b]thiophene-2-sulfonyl chloride (128852-17-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 88percent KOH, 85percent aq. hydrazine hydrate / ethane-1,2-diol / 1 h / Heating

2: ClSO₃H / CHCl₃ / 0.5 h / 0 °C

With chlorosulfonic acid; potassium hydroxide; hydrazine hydrate; In chloroform; ethylene glycol;

DOI:10.1021/jm00094a013

Reference yield:

4,5,6,7-Tetrahydro-benzo[b]thiophene-2-sulfonyl chloride (128852-17-5) → N-(3,4-dichlorophenyl)-N'-(4,5,6,7-tetrahydrobenzo[b]thiophene-yl-2-sulfonyl)urea

Guidance literature:

Multi-step reaction with 2 steps

1: conc. NH₄OH / CHCl₃ / 0.5 h / Ambient temperature

2: 1 N aq. NaOH / acetone / Ambient temperature

With ammonium hydroxide; sodium hydroxide; In chloroform; acetone;

DOI:10.1021/jm00094a013

upstream raw materials:

4,5,6,7-tetrahydrobenzo[b]thiophene

4-keto-4,5,6,7-tetrahydrothianaphthene