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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

CAS 96-75-3
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 Weight 218.19 g/mol
Molecular Formula C6H6N2O5S
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass217.99974247 g/mol
Monoisotopic Mass217.99974247 g/mol
Topological Polar Surface Area135 Ų
Heavy Atom Count14
Formal Charge0
Complexity316
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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