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CHEMISTRY

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Chemistry

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Also known as: 133-74-4, 2-amino-5-chlorobenzenesulphonic acid, 4-chloroaniline-2-sulfonic acid, 2-amino-5-chlorobenzene-1-sulfonic acid, 5-chloroorthanilic acid, Einecs 205-119-3

Molecular Formula

C₆H₆ClNO₃S

Molecular Weight

207.64 g/mol

InChI Key

ZCGVPUAAMCMLTM-UHFFFAOYSA-N

CAS 133-74-4

1 2D Structure

CAS 133-74-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-5-chlorobenzenesulfonic acid

2.1.2 InChI

InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)

2.1.3 InChI Key

ZCGVPUAAMCMLTM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1Cl)S(=O)(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 133-74-4

2. 2-amino-5-chlorobenzenesulphonic Acid

3. 4-chloroaniline-2-sulfonic Acid

4. 2-amino-5-chlorobenzene-1-sulfonic Acid

5. 5-chloroorthanilic Acid

6. Einecs 205-119-3

7. 2-amino-5-chloro-benzenesulfonic Acid

8. P-chloranilin-o-sulfosaure

9. Schembl1755039

10. Amy6353

11. Dtxsid80157900

12. Zinc2041007

13. Mfcd00035776

14. Akos015890848

15. Ps-8057

16. Benzenesulfonic Acid, 2-amino-5-chloro-

17. 479a105

18. A806673

19. A1-00104

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₆ClNO₃S
Molecular Weight	207.64 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	206.9756919 g/mol
Monoisotopic Mass	206.9756919 g/mol
Topological Polar Surface Area	88.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	248
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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