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

• ChemBase ID: 228558
• Molecular Formular: C13H8Cl2FNO4S
• Molecular Mass: 364.1763232
• Monoisotopic Mass: 362.95351232
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C13H8Cl2FNO4S/c14-10-6-11(15)12(5-9(10)13(18)19)22(20,21)17-8-3-1-7(16)2-4-8/h1-6,17H,(H,18,19)
• InChIKey: DLTMPHWJUYBJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02710294
• PubChem SID: 164284468
• PubChem CID: 2325693

CALCULATED PROPERTIES

• Acid pKa: 2.7982798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82053685
• LogD (pH = 7.4): -0.33650076
• Log P: 3.4692852
• Molar Refractivity: 79.9724 cm^3
• Polarizability: 31.281311 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.625

Product Information

• Purity: 95%