2-methyl-5-sulfamoylbenzoic acid

• ChemBase ID: 80259
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1ccc(c(c1)C(=O)O)C)N
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c1-5-2-3-6(14(9,12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13)
• InChIKey: FGQKQQQUJXXYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-methyl-5-sulfamoylbenzoic acid
• Synonyms: 5-(Aminosulphonyl)-2-methylbenzoic acid; 3-Carboxy-4-methylbenzenesulphonamide; 2-Methyl-5-sulphamoylbenzoic acid; 5-(aminosulfonyl)-2-methylbenzoic acid

Database IDs

• CAS Number: 20532-14-3
• MDL Number: MFCD07362354
• PubChem SID: 162067379
• PubChem CID: 2994667

CALCULATED PROPERTIES

• Acid pKa: 3.6273308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1187081
• LogD (pH = 7.4): -2.58334
• Log P: 0.75028086
• Molar Refractivity: 50.5133 cm^3
• Polarizability: 19.81365 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 190°C
• Hydrophobicity(logP): 0.651

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%