4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228549
• Molecular Formular: C14H12FNO5S
• Molecular Mass: 325.3121832
• Monoisotopic Mass: 325.04202171
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C14H12FNO5S/c1-21-11-5-3-10(4-6-11)16-22(19,20)13-8-9(14(17)18)2-7-12(13)15/h2-8,16H,1H3,(H,17,18)
• InChIKey: JEMRLDDKWRHQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Fluoro-3-(4-methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02085580
• PubChem SID: 164284459
• PubChem CID: 777280

CALCULATED PROPERTIES

• Acid pKa: 3.9134438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4960135
• LogD (pH = 7.4): -1.5801454
• Log P: 2.1035247
• Molar Refractivity: 76.826 cm^3
• Polarizability: 29.856863 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%