3-methanesulfonamidobenzoic acid

• ChemBase ID: 75087
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: O=C(c1cc(ccc1)NS(=O)(=O)C)O
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
• InChIKey: WLPFXFJXJHAIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 3-methanesulfonamidobenzoic acid
• Synonyms: 3-(Methylsulphonylamino)benzoic acid; 3-(methylsulfonamido)benzoic acid; 3-Methanesulfonylamino-benzoic acid

Database IDs

• CAS Number: 28547-13-9
• MDL Number: MFCD00596197
• PubChem SID: 162040005
• PubChem CID: 225772

CALCULATED PROPERTIES

• Acid pKa: 3.9673991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5368356
• LogD (pH = 7.4): -3.173909
• Log P: 0.0039679063
• Molar Refractivity: 49.9974 cm^3
• Polarizability: 19.91366 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.918

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%