4-chloro-3-{[(2,4-dichlorophenyl)methyl]sulfamoyl}benzoic acid

• ChemBase ID: 238316
• Molecular Formular: C14H10Cl3NO4S
• Molecular Mass: 394.6575
• Monoisotopic Mass: 392.93961185
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C14H10Cl3NO4S/c15-10-3-1-9(12(17)6-10)7-18-23(21,22)13-5-8(14(19)20)2-4-11(13)16/h1-6,18H,7H2,(H,19,20)
• InChIKey: GBMGHPJYKNEAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[(2,4-dichlorophenyl)methyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{[(2,4-dichlorophenyl)methyl]sulfamoyl}benzoic acid
• Synonyms: 4-chloro-3-{[(2,4-dichlorobenzyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06347469
• PubChem SID: 164294226
• PubChem CID: 2090083

CALCULATED PROPERTIES

• Acid pKa: 3.79404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2891028
• LogD (pH = 7.4): 0.72435474
• Log P: 3.9971428
• Molar Refractivity: 89.3958 cm^3
• Polarizability: 35.22701 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.855

Product Information

• Purity: 95%