AM20060228

Synopsis, Chemistry

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Also known as: 4025-64-3, Benzoic acid, 3-(chlorosulfonyl)-, 3-chlorosulfonylbenzoic acid, 3-carboxybenzenesulfonyl chloride, M-chlorosulfonylbenzoic acid, 3-carboxyphenylsulfonyl chloride

Molecular Formula

C₇H₅ClO₄S

Molecular Weight

220.63 g/mol

InChI Key

LMRKXSDOAFUINK-UHFFFAOYSA-N

1 2D Structure

AM20060228

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chlorosulfonylbenzoic acid

2.1.2 InChI

InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

2.1.3 InChI Key

LMRKXSDOAFUINK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4025-64-3

2. Benzoic Acid, 3-(chlorosulfonyl)-

3. 3-chlorosulfonylbenzoic Acid

4. 3-carboxybenzenesulfonyl Chloride

5. M-chlorosulfonylbenzoic Acid

6. 3-carboxyphenylsulfonyl Chloride

7. 3-carboxylbenzenesulfonyl Chloride

8. Benzoic Acid, M-(chlorosulfonyl)-

9. 3-chlorosulfonyl-benzoic Acid

10. M-(chlorosulfonyl)benzoic Acid

11. 3-(chlorosulfonyl) Benzoic Acid

12. Mfcd00024877

13. 3-(chlorosulphonyl)benzoic Acid

14. 3-(chlorosulfonyl)benzoicacid

15. Einecs 223-692-8

16. Nsc 23778

17. Nsc 44616

18. 3-chlorosulphonylbenzoic Acid

19. Schembl35030

20. 3-chlorosulfonyl Benzoic Acid

21. M-chlorosulphonyl-benzoic Acid

22. 3-(chloro-sulfonyl)benzoic Acid

23. 3-carboxylbenzenesulfonylchloride

24. Dtxsid7063269

25. Nsc23778

26. Nsc44616

27. Ck2211

28. Nsc-23778

29. Nsc-44616

30. Stk386363

31. Zinc59671575

32. 3-(chlorosulfonyl)benzoic Acid, 95%

33. Akos000120997

34. Cs-w014244

35. As-15739

36. Am20060228

37. Bb 0237908

38. C3466

39. Ft-0613739

40. A825014

41. W-106369

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅ClO₄S
Molecular Weight	220.63 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	219.9597075 g/mol
Monoisotopic Mass	219.9597075 g/mol
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	292
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