3-(4-fluorophenyl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 692152
• Molecular Formular: C16H16FNO4S
• Molecular Mass: 337.3659432
• Monoisotopic Mass: 337.07840722
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)F)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)c1ccc(cc1)F)C(=O)O)C
• InChI: InChI=1S/C16H16FNO4S/c1-10(2)18-23(21,22)15-8-12(7-13(9-15)16(19)20)11-3-5-14(17)6-4-11/h3-10,18H,1-2H3,(H,19,20)
• InChIKey: SIBPEJXRROOKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 4'-fluoro-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6688013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.194894
• LogD (pH = 7.4): -0.29465497
• Log P: 3.023846
• Molar Refractivity: 84.8888 cm^3
• Polarizability: 34.07552 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.8
• LOG S: -4.91
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4