CAS 5399-63-3

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Also known as: 5399-63-3, 4-sulfobenzoic acid monopotassium salt, 4-sulfobenzoic acid potassium salt, Potassium 4-carboxybenzene-1-sulfonate, Mfcd00007509, Potassium hydrogen 4-sulphonatobenzoate

Molecular Formula

C₇H₅KO₅S

Molecular Weight

240.28 g/mol

InChI Key

PXRJBUPXKDXDLG-UHFFFAOYSA-M

1 2D Structure

CAS 5399-63-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;4-carboxybenzenesulfonate

2.1.2 InChI

InChI=1S/C7H6O5S.K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1

2.1.3 InChI Key

PXRJBUPXKDXDLG-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)S(=O)(=O)[O-].[K+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-sulfobenzoic Acid

2. 4-sulfobenzoic Acid, Calcium (2:1) Salt

3. 4-sulfobenzoic Acid, Magnesium (2:1) Salt

4. 4-sulfobenzoic Acid, Monoammonium Salt

5. 4-sulfobenzoic Acid, Monopotassium Salt

6. 4-sulfobenzoic Acid, Monosodium Salt

7. 4-sulfobenzoic Acid, Potassium Salt

8. 4-sulfobenzoic Acid, Sodium Salt

9. Para-sulfobenzoic Acid

10. Para-sulphobenzoic Acid

2.2.2 Depositor-Supplied Synonyms

1. 5399-63-3

2. 4-sulfobenzoic Acid Monopotassium Salt

3. 4-sulfobenzoic Acid Potassium Salt

4. Potassium 4-carboxybenzene-1-sulfonate

5. Mfcd00007509

6. Potassium Hydrogen 4-sulphonatobenzoate

7. 4-sulfobenzoicacidmonopotassiumsalt

8. Benzoic Acid, 4-sulfo-, Monopotassium Salt

9. Potassium;4-carboxybenzenesulfonate

10. Monopotassium 4-sulfobenzoate; 4-sulfobenzoic Acid Monopotassium Salt; P-sulfobenzoic Acid Monopotassium Salt; Potassium 4-sulfobenzoate

11. Benzoic Acid, P-(potassium Sulfo)-

12. Schembl11743464

13. 4-sulfobenzoic Acid, Potassium Salt

14. Akos015889259

15. As-62198

16. Benzoic Acid, P-sulfo-, S-potassium Salt

17. H11896

18. En300-1266273

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₅KO₅S
Molecular Weight	240.28 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	103
Heavy Atom Count	14
Formal Charge	0
Complexity	286
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	2