2,4-dichloro-5-[(3-chlorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228484
• Molecular Formular: C13H8Cl3NO4S
• Molecular Mass: 380.63092
• Monoisotopic Mass: 378.92396178
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C13H8Cl3NO4S/c14-7-2-1-3-8(4-7)17-22(20,21)12-5-9(13(18)19)10(15)6-11(12)16/h1-6,17H,(H,18,19)
• InChIKey: OTSLSIROCRGQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(3-chlorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-[(3-chlorophenyl)sulfamoyl]benzoic acid
• Synonyms: 2,4-Dichloro-5-(3-chloro-phenylsulfamoyl)-benzoic acid

Database IDs

• CAS Number: 21525-21-3
• MDL Number: MFCD02704361
• PubChem SID: 164284394
• PubChem CID: 3832244

CALCULATED PROPERTIES

• Acid pKa: 2.7982697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2787364
• LogD (pH = 7.4): 0.043865588
• Log P: 3.930628
• Molar Refractivity: 84.5608 cm^3
• Polarizability: 33.43305 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.195

Product Information

• Purity: 95%