2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride

Base Information

• Chemical Name: 2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride
• CAS No.: 62425-99-4
• Molecular Formula: C7H4ClNO3S2
• Molecular Weight: 249.699
• Hs Code.: 2934200090
• European Community (EC) Number: 842-508-2
• DSSTox Substance ID: DTXSID90406719
• Wikidata: Q72465811
• Mol file: 62425-99-4.mol

Synonyms:62425-99-4;2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride;2-oxo-3H-1,3-benzothiazole-6-sulfonyl chloride;2-Oxo-2,3-dihydro-benzothiazole-6-sulfonyl chloride;2-Oxo-2,3-dihydrobenzo[d]thiazole-6-sulfonyl chloride;MFCD03033469;C7H4ClNO3S2;2-Oxo-2,3-dihydro-benzothiazole-6-sulfonylchloride;SCHEMBL15436080;6-Benzothiazolesulfonylchloride,2,3-dihydro-2-oxo-(9CI);DTXSID90406719;AKOS000302227;BS-38282;BB 0255180;FT-0677929;EN300-264067;A833766;2-Oxo-2,3-dihydrobenzo[d]thiazole-6-sulfonylchloride;2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonylchloride;Benzothiazole-6-sulfonyl chloride, 2-oxo-2,3-dihydro-;2-oxidanylidene-3H-1,3-benzothiazole-6-sulfonyl chloride;2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride, AldrichCPR

Chemical Property of 2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride

Chemical Property:

• Refractive Index: 1.666
• PKA: 8.47±0.20(Predicted)
• PSA: 103.62000
• Density: 1.696±0.06 g/cm3 (20 ºC 760 Torr)
• LogP: 2.59790
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 248.9321130
• Heavy Atom Count: 14
• Complexity: 350

Purity/Quality:

97% ^*data from raw suppliers

2-Oxo-2,3-dihydro-benzothiazole-6-sulfonyl chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1S(=O)(=O)Cl)SC(=O)N2

Technology Process of 2-Oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride

There total 3 articles about 2-Oxo-2,3-dihydro-1,3-benzothiazole-6-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: 96.0%

2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid → 2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride (62425-99-4)

Guidance literature:

With chlorosulfonic acid; at 0 - 60 ℃;

DOI:10.1134/S1070428020090031

Reference yield: 83.0%

2(3H)-Benzothiazolone (934-34-9) → 2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride (62425-99-4)

Guidance literature:

With chlorosulfonic acid; at 5 - 60 ℃;

DOI:10.1134/S1070428020090031

Reference yield:

2-thioxo-3H-1,3-benzothiazole (149-30-4,81605-65-4) → 2-oxo-2,3-dihydro-1,3-benzothiazole-6-sulfonyl chloride (62425-99-4)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium permanganate

2: chlorosulfonic acid / 5 - 60 °C

With chlorosulfonic acid; potassium permanganate;

DOI:10.1134/S1070428020090031

upstream raw materials:

2(3H)-Benzothiazolone

2-thioxo-3H-1,3-benzothiazole

Downstream raw materials:

(S)-((R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl) 1-(2-oxo-2,3-dihydrobenzo[d]thiazol-6-ylsulfonyl)piperidine-2-carboxylate

2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(2-oxo-2,3-dihydrobenzo[d]thiazol-6-ylsulfonyl)piperidine-2-carboxamido)-propyl)phenoxy)acetic acid

(S)-2-(3,4-dimethoxyphenoxy)ethyl 1-(2-oxo-2,3-dihydrobenzo[d]thiazol-6-ylsulfonyl)piperidine-2-carboxylate

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