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

• ChemBase ID: 250970
• Molecular Formular: C13H8Cl2FNO4S
• Molecular Mass: 364.1763232
• Monoisotopic Mass: 362.95351232
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)F)Cl)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H8Cl2FNO4S/c14-10-3-2-8(6-9(10)13(18)19)22(20,21)17-12-4-1-7(16)5-11(12)15/h1-6,17H,(H,18,19)
• InChIKey: YMDUUKZZWTYKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(2-chloro-4-fluorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(2-chloro-4-fluorophenyl)sulfamoyl]benzoic acid
• Synonyms: 2-chloro-5-{[(2-chloro-4-fluorophenyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD03961624
• PubChem SID: 164306880
• PubChem CID: 2378283

CALCULATED PROPERTIES

• Acid pKa: 2.7401752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77675706
• LogD (pH = 7.4): -0.039048176
• Log P: 3.4692852
• Molar Refractivity: 79.9724 cm^3
• Polarizability: 31.256289 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.349

Product Information

• Purity: 95%