2-chloro-5-[(4-fluorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228538
• Molecular Formular: C13H9ClFNO4S
• Molecular Mass: 329.7312632
• Monoisotopic Mass: 328.99248467
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H9ClFNO4S/c14-12-6-5-10(7-11(12)13(17)18)21(19,20)16-9-3-1-8(15)2-4-9/h1-7,16H,(H,17,18)
• InChIKey: XIJVRDKNVIPWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-fluorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(4-fluorophenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-(4-fluoro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD00658122
• PubChem SID: 164284448
• PubChem CID: 784740

CALCULATED PROPERTIES

• Acid pKa: 2.7401981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17160517
• LogD (pH = 7.4): -0.72387445
• Log P: 2.8652406
• Molar Refractivity: 75.1676 cm^3
• Polarizability: 29.279295 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%