4-fluoro-2-methanesulfonamidobenzoic acid

• ChemBase ID: 259138
• Molecular Formular: C8H8FNO4S
• Molecular Mass: 233.2168232
• Monoisotopic Mass: 233.01580696
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)NS(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C8H8FNO4S/c1-15(13,14)10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
• InChIKey: TZGMSNABOSDFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 4-fluoro-2-methanesulfonamidobenzoic acid
• Synonyms: 4-fluoro-2-methanesulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD09734189
• PubChem SID: 164315048
• PubChem CID: 16787429

CALCULATED PROPERTIES

• Acid pKa: 3.6818533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6680452
• LogD (pH = 7.4): -3.1309702
• Log P: 0.14666985
• Molar Refractivity: 50.2138 cm^3
• Polarizability: 19.732096 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%