CAS 73101-64-1

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 73101-64-1, 1,2-benzisoxazole-3-methanesulfonic acid sodium salt, 1,2-benzisoxazole-3-methanesulfonate sodium salt, 1,2-benzisoxazole-3-methanesulfonate sodium, Zonisamide related compound a, Sodium;1,2-benzoxazol-3-ylmethanesulfonate

Molecular Formula

C₈H₆NNaO₄S

Molecular Weight

235.19 g/mol

InChI Key

QILCHBOPDIODSB-UHFFFAOYSA-M

FDA UNII

61MWM0KQ3O

1 2D Structure

CAS 73101-64-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;1,2-benzoxazol-3-ylmethanesulfonate

2.1.2 InChI

InChI=1S/C8H7NO4S.Na/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h1-4H,5H2,(H,10,11,12);/q;+1/p-1

2.1.3 InChI Key

QILCHBOPDIODSB-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

61MWM0KQ3O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 73101-64-1

2. 1,2-benzisoxazole-3-methanesulfonic Acid Sodium Salt

3. 1,2-benzisoxazole-3-methanesulfonate Sodium Salt

4. 1,2-benzisoxazole-3-methanesulfonate Sodium

5. Zonisamide Related Compound A

6. Sodium;1,2-benzoxazol-3-ylmethanesulfonate

7. Sodium 1,2-benzisoxazole-3-methanesulfonate

8. 61mwm0kq3o

9. Zonisamide Related Compound A Sodium Salt

10. 1,2-benzisoxazole-3-methanesulfonic Acid, Sodium Salt (1:1)

11. Unii-61mwm0kq3o

12. Sodium 1,2-benzoxazol-3-ylmethanesulfonate

13. Schembl3237955

14. Zonisamide Related Compound A Rs (sodium Salt) [usp]

15. Dtxsid80223376

16. Amy13634

17. Fd7205

18. Mfcd07782146

19. Akos015895591

20. Akos016003171

21. As-66093

22. Db-013755

23. Cs-0094712

24. Ft-0601822

25. Sodium (1,2-benzoxazol-3-yl)methanesulfonate

26. 1,2-benzisoxazole-3-methanesulfonatesodiumsalt

27. Zonisamide Related Compound A [usp-rs]

28. A837715

29. 1, 2-benzisoxazole-3-methane Sulfonate Sodium Salt

30. 1,2-benzoisoxazole-3-methanesulfonic Acid Sodium Salt

31. Benzo[d]isoxazol-3-yl-methanesulfonic Acid Sodium Salt

32. Q27263359

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₆NNaO₄S
Molecular Weight	235.19 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	234.99152313 g/mol
Monoisotopic Mass	234.99152313 g/mol
Topological Polar Surface Area	91.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	302
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	2

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