4-chloro-3-(4-fluorobenzenesulfonamido)benzoic acid

• ChemBase ID: 231403
• Molecular Formular: C13H9ClFNO4S
• Molecular Mass: 329.7312632
• Monoisotopic Mass: 328.99248467
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C13H9ClFNO4S/c14-11-6-1-8(13(17)18)7-12(11)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
• InChIKey: QLYHQBCUFQCULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(4-fluorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(4-fluorobenzenesulfonamido)benzoic acid
• Synonyms: 4-Chloro-3-(4-fluoro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03968033
• PubChem SID: 164287313
• PubChem CID: 3728458

CALCULATED PROPERTIES

• Acid pKa: 3.9808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3372035
• LogD (pH = 7.4): -0.31406844
• Log P: 2.8652406
• Molar Refractivity: 75.1676 cm^3
• Polarizability: 29.266832 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.053

Product Information

• Purity: 95%