2-methanesulfonamidobenzoic acid

• ChemBase ID: 11330
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)C
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C8H9NO4S/c1-14(12,13)9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)
• InChIKey: VESLFCBOKMWCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 2-methanesulfonamidobenzoic acid
• Synonyms: 2-Methanesulfonylamino-benzoic acid; 2-(methylsulfonamido)benzoic acid; 2-[(methylsulfonyl)amino]benzoic acid

Database IDs

• CAS Number: 162787-61-3
• MDL Number: MFCD00590092
• PubChem SID: 160974637
• PubChem CID: 786039

CALCULATED PROPERTIES

• Acid pKa: 3.545688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9428641
• LogD (pH = 7.4): -3.336434
• Log P: 0.0039679063
• Molar Refractivity: 49.9974 cm^3
• Polarizability: 19.915249 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.548

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%