CAS 14556-98-0

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Also known as: 14556-98-0, 4-chloro-5-sulphamoylsalicylic acid, 4-chloro-5-sulfamoylsalicylic acid, 4-chloro salicylic acid-5-sulfonamide, Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-hydroxy-, Ack6wlq73t

Molecular Formula

C₇H₆ClNO₅S

Molecular Weight

251.64 g/mol

InChI Key

FHNZKRYMWHCXME-UHFFFAOYSA-N

FDA UNII

ACK6WLQ73T

1 2D Structure

CAS 14556-98-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2-hydroxy-5-sulfamoylbenzoic acid

2.1.2 InChI

InChI=1S/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14)

2.1.3 InChI Key

FHNZKRYMWHCXME-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C(=CC(=C1S(=O)(=O)N)Cl)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

ACK6WLQ73T

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 14556-98-0

2. 4-chloro-5-sulphamoylsalicylic Acid

3. 4-chloro-5-sulfamoylsalicylic Acid

4. 4-chloro Salicylic Acid-5-sulfonamide

5. Benzoic Acid, 5-(aminosulfonyl)-4-chloro-2-hydroxy-

6. Ack6wlq73t

7. 5-(aminosulfonyl)-4-chloro-2-hydroxybenzoic Acid

8. Einecs 238-602-2

9. Unii-ack6wlq73t

10. Oprea1_515011

11. Schembl11232241

12. Dtxsid90163097

13. Zinc1081540

14. Mfcd00988990

15. Akos000133928

16. Ac-4781

17. Sb81335

18. As-17316

19. 4-chloro-2-hydroxy-5-sulfamoylbenzoicacid

20. Db-042791

21. 4-chloro-2-hydroxy-5-sulphamoylbenzoic Acid

22. Ft-0637104

23. D95644

24. 4-chloro-2-hydroxy-5-sulfamoylbenzoic Acid, 96%

25. A808388

26. W-108137

27. 5-(aminosulphonyl)-4-chloro-2-hydroxybenzoic Acid

28. Benzoic Acid, 5-(aminosulphonyl)-4-chloro-2-hydroxy-

29. 4-chloro-2-hydroxy-5-(sulfamoylamino)benzoic Acid;4-chloro-2-hydroxy-5-sulfamoylbenzoic Acid

2.4 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₇H₆ClNO₅S
Molecular Weight	251.64 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	250.9655212 g/mol
Monoisotopic Mass	250.9655212 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	351
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