2-sulfamoylbenzoic acid

• ChemBase ID: 88435
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: S(=O)(=O)(c1c(cccc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
• InChIKey: KDNIOKSLVIGAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-sulfamoylbenzoic acid
• Synonyms: 2-(Aminosulphonyl)benzoic acid; 2-Carboxybenzenesulphonamide; 2-Sulphamoylbenzoic acid; 2-(aminosulfonyl)benzoic acid

Database IDs

• CAS Number: 632-24-6
• MDL Number: MFCD00127704
• PubChem SID: 162075393
• PubChem CID: 69436

CALCULATED PROPERTIES

• Acid pKa: 2.173295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8786771
• LogD (pH = 7.4): -3.284547
• Log P: 0.2368595
• Molar Refractivity: 45.4721 cm^3
• Polarizability: 18.070509 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Irritant