4-(4-fluoro-3-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228560
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C14H12FNO4S/c1-9-8-12(6-7-13(9)15)21(19,20)16-11-4-2-10(3-5-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: IHBQWIIYCBTSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-3-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(4-fluoro-3-methylbenzenesulfonamido)benzoic acid
• Synonyms: 4-(4-Fluoro-3-methyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02708128
• PubChem SID: 164284470
• PubChem CID: 5186707

CALCULATED PROPERTIES

• Acid pKa: 4.4897156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7245598
• LogD (pH = 7.4): -0.095822126
• Log P: 2.7746174
• Molar Refractivity: 75.404 cm^3
• Polarizability: 29.050974 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.346

Product Information

• Purity: 95%