4-fluoro-3-(methylsulfamoyl)benzoic acid

• ChemBase ID: 124279
• Molecular Formular: C8H8FNO4S
• Molecular Mass: 233.2168232
• Monoisotopic Mass: 233.01580696
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C8H8FNO4S/c1-10-15(13,14)7-4-5(8(11)12)2-3-6(7)9/h2-4,10H,1H3,(H,11,12)
• InChIKey: NAUQCMNLXQNWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(methylsulfamoyl)benzoic acid
• Synonyms: 4-fluoro-3-(N-methylsulfamoyl)benzoic acid; 4-fluoro-3-(methylsulfamoyl)benzoic acid

Database IDs

• MDL Number: MFCD09041537
• PubChem SID: 162218632
• PubChem CID: 16768054

CALCULATED PROPERTIES

• Acid pKa: 3.9159052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9873301
• LogD (pH = 7.4): -2.6192253
• Log P: 0.6032375
• Molar Refractivity: 50.5852 cm^3
• Polarizability: 19.702787 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%