3-(4-fluorobenzenesulfonamido)-4-methylbenzoic acid

• ChemBase ID: 228736
• Molecular Formular: C14H12FNO4S
• Molecular Mass: 309.3127832
• Monoisotopic Mass: 309.04710709
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C14H12FNO4S/c1-9-2-3-10(14(17)18)8-13(9)16-21(19,20)12-6-4-11(15)5-7-12/h2-8,16H,1H3,(H,17,18)
• InChIKey: WBGLGLQACUHDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949337
• PubChem SID: 164284646
• PubChem CID: 2341479

CALCULATED PROPERTIES

• Acid pKa: 4.168554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4251202
• LogD (pH = 7.4): -0.35622153
• Log P: 2.7746174
• Molar Refractivity: 75.404 cm^3
• Polarizability: 29.050148 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%