5-methyl-2-sulfamoylbenzoic acid

• ChemBase ID: 237746
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1c(C(=O)O)cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c1-5-2-3-7(14(9,12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13)
• InChIKey: GRAMMQSCJBWGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-sulfamoylbenzoic acid
• IUPAC Traditional name: 5-methyl-2-sulfamoylbenzoic acid
• Synonyms: 5-methyl-2-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD22375253
• PubChem SID: 164293656
• PubChem CID: 53852802

CALCULATED PROPERTIES

• Acid pKa: 2.1696966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.367461
• LogD (pH = 7.4): -2.7709706
• Log P: 0.75028086
• Molar Refractivity: 50.5133 cm^3
• Polarizability: 19.816204 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%