5-fluoro-2-methanesulfonamidobenzoic acid

• ChemBase ID: 256417
• Molecular Formular: C8H8FNO4S
• Molecular Mass: 233.2168232
• Monoisotopic Mass: 233.01580696
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)NS(=O)(=O)C
• InChI: InChI=1S/C8H8FNO4S/c1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
• InChIKey: QDIQHFNTURTELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 5-fluoro-2-methanesulfonamidobenzoic acid
• Synonyms: 5-fluoro-2-[(methylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09949279
• PubChem SID: 164312327
• PubChem CID: 24709579

CALCULATED PROPERTIES

• Acid pKa: 3.1795886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.149039
• LogD (pH = 7.4): -3.2931983
• Log P: 0.14666985
• Molar Refractivity: 50.2138 cm^3
• Polarizability: 19.732574 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%