4,5-dichloro-1-({4-[(2,6-dichlorophenyl)methanesulfonyl]phenyl}methyl)-1H-imidazole

• ChemBase ID: 82637
• Molecular Formular: C17H12Cl4N2O2S
• Molecular Mass: 450.16638
• Monoisotopic Mass: 447.93735935
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(cc1)S(=O)(=O)Cc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1n(cnc1Cl)Cc1ccc(cc1)S(=O)(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H12Cl4N2O2S/c18-14-2-1-3-15(19)13(14)9-26(24,25)12-6-4-11(5-7-12)8-23-10-22-16(20)17(23)21/h1-7,10H,8-9H2
• InChIKey: UURFLORQKBNDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-({4-[(2,6-dichlorophenyl)methanesulfonyl]phenyl}methyl)-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-({4-[(2,6-dichlorophenyl)methanesulfonyl]phenyl}methyl)imidazole
• Synonyms: 4,5-dichloro-1-{4-[(2,6-dichlorobenzyl)sulphonyl]benzyl}-1H-imidazole

Database IDs

• MDL Number: MFCD00206719
• PubChem SID: 162069756
• PubChem CID: 2778871

CALCULATED PROPERTIES

• Acid pKa: 14.752875
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.869757
• LogD (pH = 7.4): 4.8712435
• Log P: 4.8712626
• Molar Refractivity: 107.3369 cm^3
• Polarizability: 41.826736 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true