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CHEMISTRY
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Chemistry

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Also known as: 1074-36-8, 4-sulfanylbenzoic acid, 4-mercaptobenzoate, Benzoic acid, 4-mercapto-, 4-mercapto-benzoic acid, 4-thiobenzoic acid

Molecular Formula

C₇H₆O₂S

Molecular Weight

154.19 g/mol

InChI Key

LMJXSOYPAOSIPZ-UHFFFAOYSA-N

1 2D Structure

CM-101

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-sulfanylbenzoic acid

2.1.2 InChI

InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)

2.1.3 InChI Key

LMJXSOYPAOSIPZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)S

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-mercaptobenzoate

2. Para-mercaptobenzoate

2.2.2 Depositor-Supplied Synonyms

1. 1074-36-8

2. 4-sulfanylbenzoic Acid

3. 4-mercaptobenzoate

4. Benzoic Acid, 4-mercapto-

5. 4-mercapto-benzoic Acid

6. 4-thiobenzoic Acid

7. P-mercaptobenzoic Acid

8. Mfcd00016617

9. Benzoic Acid, P-mercapto-

10. Para-mercaptobenzoate

11. 4-mercapto Benzoic Acid

12. 4-carboxythiophenol

13. Paracarboxythiophenol

14. Nsc 32022

15. 4-carboxybenzenethiol

16. 4-sulfanylbenzoic Acid #

17. Schembl40593

18. Chembl98938

19. 4-mercaptobenzoic Acid, 99%

20. 4-mercaptobenzenecarboxylic Acid

21. Schembl18856223

22. Lmjxsoypaosipz-uhfffaoysa-

23. Dtxsid40148036

24. Zinc396167

25. Act01031

26. Nsc32022

27. Str03027

28. Nsc-32022

29. Akos009106886

30. Cs-w018038

31. Ps-4543

32. 4-mercaptobenzoic Acid, Technical Grade

33. Ac-15549

34. Db-040755

35. Ft-0618860

36. M1294

37. 4-mercaptobenzoic Acid, Technical Grade, 90%

38. En300-26533

39. Q-200488

40. F2182-0142

41. Z1270312062

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₆O₂S
Molecular Weight	154.19 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	154.00885060 g/mol
Monoisotopic Mass	154.00885060 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	128
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