Benzoic acid, 3-sulfo-

HCID 8477CAS 121-53-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cccc(S(=O)(=O)O)c1
InChIKey: QMWGSOMVXSRXQX-UHFFFAOYSA-N
Molecular formula: C7H6O5S
Average molar mass: 202.19 g/mol
Monoisotopic mass: 201.99359429

Names & identifiers

Preferred name: Benzoic acid, 3-sulfo-
IUPAC: 3-sulfobenzoic acid
English name: 3-sulphobenzoic acid
Molecular formula: C7H6O5S
Molecular weight: 202.18

Names & synonyms

3-Sulfobenzoic acid121-53-9Benzoic acid, 3-sulfo-m-Sulfobenzoic acidM-CARBOXYBENZENESULFONIC ACIDBenzoic acid, m-sulfo-AI3-16939NSC 2853EINECS 204-478-3DTXSID6059528RefChem:565810Benzoic acid, m-sulfo-(8CI)

Show more names

m-Carboxybenzenesulfonicaci

DTXCID50336743-Sulphobenzoic acidNSC-285314995-40-5Disodium 2-sulphonatobenzoateEINECS 239-081-43-sulfo-benzoic acidstarbld0019515

Database identifiers

CAS: 121-53-9、14995-40-5
PubChem CID: 8477
DTXSID: DTXSID6059528
UNII: 6CH69G5VTN
EC Number: 204-478-3、239-081-4
Nikkaji: J25.866K

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 100 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 288

Physicochemical properties

Melting point: 135 · 135-140 °C
Density: 1.62 · 1.620±0.06 g/cm3(Predicted)
pka: -0.99 · -0.99±0.15(Predicted)
FDA UNII: 6 CH69G5VTN · 6CH69G5VTN
EPA Substance Registry System: 3 · Benzoic acid, 3-sulfo- (121-53-9)
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3-sulfo-: ACTIVE

Applications

Uses3-Sulfobenzoic Acid is used in preparation of Proline derivatives for inhibition of β-Lactamase.

UsesDerivative for surface-active agents.

Suppliers22 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]

湖北成海化工有限公司027-59220433 18327245847 · [email protected]

陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]

Additional notes

Definition3-sulphobenzoic acid is produced by the direct sulfonation of benzoic acid with oleum in ca. 85 % yield. 3-Sulfobenzoic acid is chiefly used for the production of 3-hydroxybenzoic acid by alkali fusion.