CAS 71675-87-1

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Also known as: 71675-87-1, 4-amino-5-ethylsulfonyl-2-methoxybenzoic acid, 2-methoxy-4-amino-5-ethylsulfonylbenzoic acid, 4-amino-5-(ethylsulphonyl)-o-anisic acid, 4-amino-5-(ethanesulfonyl)-2-methoxybenzoic acid, Benzoic acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-

Molecular Formula

C₁₀H₁₃NO₅S

Molecular Weight

259.28 g/mol

InChI Key

OJVNCXHGGYYOPH-UHFFFAOYSA-N

1 2D Structure

CAS 71675-87-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-5-ethylsulfonyl-2-methoxybenzoic acid

2.1.2 InChI

InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)

2.1.3 InChI Key

OJVNCXHGGYYOPH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 71675-87-1

2. 4-amino-5-ethylsulfonyl-2-methoxybenzoic Acid

3. 2-methoxy-4-amino-5-ethylsulfonylbenzoic Acid

4. 4-amino-5-(ethylsulphonyl)-o-anisic Acid

5. 4-amino-5-(ethanesulfonyl)-2-methoxybenzoic Acid

6. Benzoic Acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-

7. 4-amino-5-(ethyl Sulfonyl)-2-methoxybenzoic Acid

8. Mfcd04973619

9. Amisulpride Impurity (2-methoxy-4-amino-5-ethylsulfonylbenzoic Acid)

10. 4-amino-5-(ethylsulphonyl)-2-methoxybenzoic Acid

11. Einecs 275-833-8

12. Ec 275-833-8

13. 4-amino-5-(ethylsulfonyl)-2-methoxybenzoicacid

14. Schembl3313702

15. Dtxsid80992277

16. Act00963

17. Albb-006392

18. Amy40446

19. Bcp22957

20. Cs-m1894

21. Zinc2540786

22. Stk503889

23. Akos005171595

24. Ac-6121

25. Gs-3369

26. S11440

27. Sy042620

28. Db-006646

29. Ft-0641361

30. 2-methoxy-4-amino-5-ethylsulphonylbenzoic Acid

31. 2-methoxy-4-amino-5-ethysulfonyl Benzoic Acid

32. 2-methoxy-4-amino-5-ethylsulphonyl Benzoic Acid

33. 4-azanyl-5-ethylsulfonyl-2-methoxy-benzoic Acid

34. 4-amino-5-(ethylsulfonyl)-2-methoxy Benzoic Acid

35. 675a871

36. A837283

37. A1-01727

38. W-104510

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃NO₅S
Molecular Weight	259.28 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	259.05144369 g/mol
Monoisotopic Mass	259.05144369 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	375
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