5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase ID: 228576
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C14H12FNO4S/c1-9-2-7-12(8-13(9)14(17)18)21(19,20)16-11-5-3-10(15)4-6-11/h2-8,16H,1H3,(H,17,18)
• InChIKey: GAFMFGRKEXNDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC Traditional name: 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoic acid
• Synonyms: 5-(4-Fluoro-phenylsulfamoyl)-2-methyl-benzoic acid

Database IDs

• MDL Number: MFCD02711593
• PubChem SID: 164284486
• PubChem CID: 2329211

CALCULATED PROPERTIES

• Acid pKa: 3.6248696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90241766
• LogD (pH = 7.4): -0.6233163
• Log P: 2.7746174
• Molar Refractivity: 75.404 cm^3
• Polarizability: 29.051838 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.202

Product Information

• Purity: 95%