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

• ChemBase ID: 228545
• Molecular Formular: C13H8Cl2FNO4S
• Molecular Mass: 364.1763232
• Monoisotopic Mass: 362.95351232
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1c(F)cccc1
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)Nc1ccccc1F)C(=O)O
• InChI: InChI=1S/C13H8Cl2FNO4S/c14-8-6-9(15)12(5-7(8)13(18)19)22(20,21)17-11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19)
• InChIKey: VCKGEUQEYFBEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02709201
• PubChem SID: 164284455
• PubChem CID: 2324377

CALCULATED PROPERTIES

• Acid pKa: 2.7982502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8256739
• LogD (pH = 7.4): -0.110943325
• Log P: 3.4692852
• Molar Refractivity: 79.9724 cm^3
• Polarizability: 31.282421 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%