4-Methyl-3-sulfamoylbenzoic acid

HCID 239585

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Basic information

CAS: 20532-05-2
Standard SMILES: Cc1ccc(C(=O)O)cc1S(N)(=O)=O
InChIKey: USYIWRQZOYSBNN-UHFFFAOYSA-N
Molecular formula: C8H9NO4S
Average molar mass: 215.23 g/mol
Monoisotopic mass: 215.02522894

Names & identifiers

Preferred name: 4-Methyl-3-sulfamoylbenzoic acid
IUPAC: 4-methyl-3-sulfamoylbenzoic acid
English name: 4-METHYL-3-SULFAMOYLBENZOIC ACID
Molecular formula: C8H9NO4S
Molecular weight: 215.23

Names & synonyms

4-methyl-3-sulfamoylbenzoic acidDTXSID20286329RefChem:525271DTXCID40237479673-321-220532-05-23-(aminosulfonyl)-4-methylbenzoic acidBenzoic acid, 3-(aminosulfonyl)-4-methyl-MFCD004643044-methyl-3-sulfamoyl-benzoic acidNSC447974-METHYL-3-SULFAMOYLBENZOICACID

Show more names

4-methyl-3-sulfamoylbenzoate

p-CarboxytoluolsulfonamidOprea1_841325SCHEMBL942239USYIWRQZOYSBNN-UHFFFAOYSA-Naminosulfonyl)-4-methylbenzoic acidGS0933NSC-44797AKOS000146808

Database identifiers

CAS: 20532-05-2
PubChem CID: 239585
DTXSID: DTXSID20286329
EC Number: 673-321-2

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 106 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 319

Physicochemical properties

Melting point: 267 · 267-269 °C(Solv: water (7732-18-5))
Boiling point: 487 · 487.0±55.0 °C(Predicted)
Density: 1.462 · 1.462±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.84 · 3.84±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xn
Risk Statements: 22 · 22-36

Safety & regulation

Safety data

risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P