CAS 181124-40-3

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Also known as: 181124-40-3, Benzo[d]thiazole-6-sulfonyl chloride, 6-benzothiazolesulfonyl chloride, 1,3-benzothiazole-6-sulfonylchloride, Mfcd03086100, 6-chlorosulfonylbenzothiazole

Molecular Formula

C₇H₄ClNO₂S₂

Molecular Weight

233.7 g/mol

InChI Key

XQOLJTWXFUSVOR-UHFFFAOYSA-N

1 2D Structure

CAS 181124-40-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-benzothiazole-6-sulfonyl chloride

2.1.2 InChI

InChI=1S/C7H4ClNO2S2/c8-13(10,11)5-1-2-6-7(3-5)12-4-9-6/h1-4H

2.1.3 InChI Key

XQOLJTWXFUSVOR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1S(=O)(=O)Cl)SC=N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 181124-40-3

2. Benzo[d]thiazole-6-sulfonyl Chloride

3. 6-benzothiazolesulfonyl Chloride

4. 1,3-benzothiazole-6-sulfonylchloride

5. Mfcd03086100

6. 6-chlorosulfonylbenzothiazole

7. 1,3-benzothiazole-

8. Schembl742714

9. Dtxsid00383562

10. Act08501

11. Amy14495

12. Benzo[d]thiazole-6-sulfonylchloride

13. Bbl100190

14. Geo-00282

15. Stl553541

16. Zinc72399402

17. 1,3-benzothiazol-6-sulfonyl Chloride

18. Akos005255316

19. Pb41412

20. 1,3-benzothiazole-6-sulphonyl Chloride

21. As-30681

22. Sy023466

23. Cs-0155714

24. Ft-0649853

25. 124b403

26. A812592

27. 1,3-benzothiazole-6-sulfonyl Chloride, Aldrichcpr

28. J-503873

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClNO₂S₂
Molecular Weight	233.7 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	232.9371984 g/mol
Monoisotopic Mass	232.9371984 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	287
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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