3H-Benzo[c][1,2]oxathiol-3-one 1,1-dioxide

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Also known as: 81-08-3, 2-sulfobenzoic acid cyclic anhydride, Sulfobenzoic anhydride, O-sulfobenzoic acid anhydride, 3h-2,1-benzoxathiol-3-one, 1,1-dioxide, O-sulfobenzoic anhydride

Molecular Formula

C₇H₄O₄S

Molecular Weight

184.17 g/mol

InChI Key

NCYNKWQXFADUOZ-UHFFFAOYSA-N

FDA UNII

0SWH68IQ5W

1 2D Structure

CAS 81-08-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1-dioxo-2,16-benzoxathiol-3-one

2.1.2 InChI

InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H

2.1.3 InChI Key

NCYNKWQXFADUOZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=O)OS2(=O)=O

2.2 Other Identifiers

2.2.1 UNII

0SWH68IQ5W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-sulfobenzoic Acid Cyclic Anhydride

2. 2-sulfobenzoic Cyclic Anhydride

3. O-sulfobenzoic Anhydride

2.3.2 Depositor-Supplied Synonyms

1. 81-08-3

2. 2-sulfobenzoic Acid Cyclic Anhydride

3. Sulfobenzoic Anhydride

4. O-sulfobenzoic Acid Anhydride

5. 3h-2,1-benzoxathiol-3-one, 1,1-dioxide

6. O-sulfobenzoic Anhydride

7. 3h-benzo[c][1,2]oxathiol-3-one 1,1-dioxide

8. Benzoic Acid, O-sulfo-, Cyclic Anhydride

9. O-sulfobenzoic Acid, Cyclic Anhydride

10. 2,1-benzoxathiol-3-one-1,1-dioxide

11. 3h-2,1-benzoxathiol-3-one 1,1-dioxide

12. Benzoic Acid, 2-sulfo-, Cyclic Anhydride

13. Nsc 11208

14. 0swh68iq5w

15. 1,1-dioxo-2,1lambda6-benzoxathiol-3-one

16. Nsc11208

17. Nsc-11208

18. Nsc-49162

19. 3h-2, 1,1-dioxide

20. 2-sulfobenzoicanhydride

21. 2-sulphobenzoic Anhydride

22. Mfcd00005879

23. Unii-0swh68iq5w

24. Sulfobenzoicanhydride

25. Einecs 201-322-6

26. Schembl111049

27. Dtxsid4038681

28. 1,1-dioxobenzo[c]oxathiol-3-one

29. Bcp26935

30. Nsc49162

31. Zinc1712792

32. O-sulfobenzoic Acid Cyclic Anhydride

33. Akos000121535

34. Benzoic Acid,2-sulfo,anhydride

35. Fs-4037

36. 2-sulfobenzoic Acid Cycloanhydride

37. Ac-18348

38. 3-oxo-3h-2,1-benzoxathiole 1,1-dioxide

39. 1,1-dioxo-2,1$l^{6}-benzoxathiol-3-one

40. Cs-0066044

41. Ft-0613416

42. D73341

43. S-9350

44. 3h-2,1-benzoxathiol-3-one, 1,1-dioxide (9ci)

45. J-610045

46. Q27037740

47. F0777-0781

48. 2-sulfobenzoic Acid Cyclic Anhydride, Technical Grade, 90%

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄O₄S
Molecular Weight	184.17 g/mol
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	183.98302978 g/mol
Monoisotopic Mass	183.98302978 g/mol
Topological Polar Surface Area	68.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	300
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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