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Also known as: 540-92-1, 2-hydroxy-2-propanesulfonic acid monosodium salt, Sodium 2-hydroxypropane-2-sulphonate, Sodium acetone bisulfite, 2-propanesulfonic acid, 2-hydroxy-, monosodium salt, Sodium;2-hydroxypropane-2-sulfonate

Molecular Formula

C₃H₇NaO₄S

Molecular Weight

162.14 g/mol

InChI Key

YNJORDSKPXMABC-UHFFFAOYSA-M

FDA UNII

47VY054OXY

1 2D Structure

Acetone Sodium Bisulfite

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-hydroxypropane-2-sulfonate

2.1.2 InChI

InChI=1S/C3H8O4S.Na/c1-3(2,4)8(5,6)7;/h4H,1-2H3,(H,5,6,7);/q;+1/p-1

2.1.3 InChI Key

YNJORDSKPXMABC-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(C)(O)S(=O)(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

47VY054OXY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 540-92-1

2. 2-hydroxy-2-propanesulfonic Acid Monosodium Salt

3. Sodium 2-hydroxypropane-2-sulphonate

4. Sodium Acetone Bisulfite

5. 2-propanesulfonic Acid, 2-hydroxy-, Monosodium Salt

6. Sodium;2-hydroxypropane-2-sulfonate

7. Acetone-sodium Bisulfite Adduct

8. Sodium Bisulfite-acetone Adduct

9. Sodium 1-hydroxy-1-methylethanesulfonate

10. Acetone-monosodium Sulfite Adduct

11. Sodium 2-hydroxypropane-2-sulfonate

12. 47vy054oxy

13. 2-hydroxy-2-propanesulfonic Acid Sodium Salt

14. Acetone, Compound With Sodium Bisulfite (1:1)

15. Sodium 2-hydroxy-2-propane-sulfonate

16. 2-propanone, Compd. With Monosodium Sulfite (1:1)

17. Acetone-sodium Bisulfite Compound (1:1)

18. 2-propanesulfonic Acid, 2-hydroxy-, Sodium Salt (1:1)

19. Nsc-26211

20. Einecs 208-761-2

21. Nsc 26211

22. Unii-47vy054oxy

23. Mfcd00031395

24. Acetone Sodium Bisulphite

25. Schembl12983281

26. Dtxsid00883431

27. Acetone Sodium Bisulfite [ii]

28. Acetone Sodium Bisulfite [mi]

29. Akos001015460

30. Akos003399749

31. Akos015903409

32. Acetone Sodium Bisulfite [vandf]

33. As-58312

34. Cs-0207095

35. 2-propanesulfonic Acid, 2-hydroxy-,sodium Salt

36. Q27259077

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₃H₇NaO₄S
Molecular Weight	162.14 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	161.99627416 g/mol
Monoisotopic Mass	161.99627416 g/mol
Topological Polar Surface Area	85.8 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	165
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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