4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 230801
• Molecular Formular: C13H9ClFNO4S
• Molecular Mass: 329.7312632
• Monoisotopic Mass: 328.99248467
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C13H9ClFNO4S/c14-11-6-1-8(13(17)18)7-12(11)21(19,20)16-10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
• InChIKey: ZNLCUHPLAHASPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(4-fluoro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03949041
• PubChem SID: 164286711
• PubChem CID: 2341182

CALCULATED PROPERTIES

• Acid pKa: 3.7923892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1494465
• LogD (pH = 7.4): -0.70627725
• Log P: 2.8652406
• Molar Refractivity: 75.1676 cm^3
• Polarizability: 29.286457 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%