4,5-dichloro-1-(3,4-dichlorobenzenesulfonyl)-1H-imidazole

• ChemBase ID: 82390
• Molecular Formular: C9H4Cl4N2O2S
• Molecular Mass: 346.01726
• Monoisotopic Mass: 343.8747591
• SMILES: n1(S(=O)(=O)c2ccc(c(c2)Cl)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1cc(ccc1Cl)S(=O)(=O)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C9H4Cl4N2O2S/c10-6-2-1-5(3-7(6)11)18(16,17)15-4-14-8(12)9(15)13/h1-4H
• InChIKey: MDIUNJNUBFLGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-(3,4-dichlorobenzenesulfonyl)-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-(3,4-dichlorobenzenesulfonyl)imidazole
• Synonyms: 4,5-dichloro-1-[(3,4-dichlorophenyl)sulphonyl]-1H-imidazole

Database IDs

• MDL Number: MFCD00105524
• PubChem SID: 162069509
• PubChem CID: 2778476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.135512
• LogD (pH = 7.4): 3.1355164
• Log P: 3.1355164
• Molar Refractivity: 72.3147 cm^3
• Polarizability: 28.861956 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true