4-[(4-fluorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228654
• Molecular Formular: C13H10FNO4S
• Molecular Mass: 295.2862032
• Monoisotopic Mass: 295.03145703
• SMILES: S(=O)(=O)(Nc1ccc(F)cc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10FNO4S/c14-10-3-5-11(6-4-10)15-20(18,19)12-7-1-9(2-8-12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: TXOQYCWPOYXFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(4-fluorophenyl)sulfamoyl]benzoic acid
• Synonyms: 4-(4-Fluoro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03152724
• PubChem SID: 164284564
• PubChem CID: 2345459

CALCULATED PROPERTIES

• Acid pKa: 3.5287316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2965116
• LogD (pH = 7.4): -1.164654
• Log P: 2.261196
• Molar Refractivity: 70.3628 cm^3
• Polarizability: 27.30093 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.003

Product Information

• Purity: 95%