CAS 96-75-3

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Also known as: 96-75-3, 4-nitro-2-sulfoaniline, Benzenesulfonic acid, 2-amino-5-nitro-, 4-nitroaniline-2-sulfonic acid, P-nitroaniline-o-sulfonic acid, 2-amino-5-nitrobenzenesulphonic acid

Molecular Formula

C₆H₆N₂O₅S

Molecular Weight

218.19 g/mol

InChI Key

LTASFWDWBYFZQQ-UHFFFAOYSA-N

FDA UNII

S1VW6T6H7D

1 2D Structure

CAS 96-75-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-5-nitrobenzenesulfonic acid

2.1.2 InChI

InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)

2.1.3 InChI Key

LTASFWDWBYFZQQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

S1VW6T6H7D

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 96-75-3

2. 4-nitro-2-sulfoaniline

3. Benzenesulfonic Acid, 2-amino-5-nitro-

4. 4-nitroaniline-2-sulfonic Acid

5. P-nitroaniline-o-sulfonic Acid

6. 2-amino-5-nitrobenzenesulphonic Acid

7. P-nitroaniline-2-sulfonic Acid

8. 2-amino-5-nitro-benzenesulfonic Acid

9. S1vw6t6h7d

10. P-nitroanilin-o-sulphonic Acid

11. P-nitroaniline-o-sulphonic Acid

12. Nsc-7540

13. Nsc 7540

14. Einecs 202-531-5

15. Brn 2654142

16. Ai3-50019

17. P-nitroaniline-2-sulphonic Acid

18. Nsc7540

19. Wln: Wsqr Bz Enw

20. Unii-s1vw6t6h7d

21. Schembl67062

22. 3-14-00-01902 (beilstein Handbook Reference)

23. 4-nitroaniline-2-sulphonic Acid

24. Dtxsid3059139

25. Schembl11911276

26. Chebi:66925

27. 2-amino-5-nitrobenzenesulfonicacid

28. Albb-025914

29. Zinc4365812

30. Mfcd00035755

31. Akos015833507

32. As-50040

33. Db-027784

34. Ft-0600311

35. O10654

36. 096n753

37. A845632

38. W-109363

39. Q27135523

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₆N₂O₅S
Molecular Weight	218.19 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	217.99974247 g/mol
Monoisotopic Mass	217.99974247 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	316
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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