4-(4-fluoro-2-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 228562
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12FNO4S/c1-9-8-11(15)4-7-13(9)21(19,20)16-12-5-2-10(3-6-12)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: CLSQZYJXLKEAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-2-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(4-fluoro-2-methylbenzenesulfonamido)benzoic acid
• Synonyms: 4-(4-Fluoro-2-methyl-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02711530
• PubChem SID: 164284472
• PubChem CID: 2329150

CALCULATED PROPERTIES

• Acid pKa: 4.489713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7246794
• LogD (pH = 7.4): -0.08635933
• Log P: 2.7746174
• Molar Refractivity: 75.404 cm^3
• Polarizability: 29.05113 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.346

Product Information

• Purity: 95%