3-amino-5-methanesulfonylbenzoic acid

• ChemBase ID: 286084
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)N)C
• Canonical SMILES: Nc1cc(cc(c1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C8H9NO4S/c1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: RJGKNTNJHTUTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methanesulfonylbenzoic acid
• IUPAC Traditional name: 3-amino-5-methanesulfonylbenzoic acid
• Synonyms: 3-amino-5-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD16059721
• PubChem SID: 180671615
• PubChem CID: 18952506

CALCULATED PROPERTIES

• Acid pKa: 4.465047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.430777
• LogD (pH = 7.4): -3.1956897
• Log P: -0.35778868
• Molar Refractivity: 52.0182 cm^3
• Polarizability: 19.889185 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%