3-sulfamoylbenzoic acid

• ChemBase ID: 31158
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)N
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
• InChIKey: NAETXYOXMDYNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfamoylbenzoic acid
• IUPAC Traditional name: 3-sulfamoylbenzoic acid
• Synonyms: 3-sulfamoylbenzoic acid; 3-Sulfamoyl-benzoic acid; 3-(aminosulfonyl)benzoic acid

Database IDs

• CAS Number: 636-76-0
• MDL Number: MFCD01122318
• PubChem SID: 160994465
• PubChem CID: 229352

CALCULATED PROPERTIES

• Acid pKa: 3.7463574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5171638
• LogD (pH = 7.4): -3.0498521
• Log P: 0.2368595
• Molar Refractivity: 45.4721 cm^3
• Polarizability: 18.066975 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.452

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%