4,5-dichloro-1-[2-(4-methylbenzenesulfonyl)ethyl]-1H-imidazole

• ChemBase ID: 82630
• Molecular Formular: C12H12Cl2N2O2S
• Molecular Mass: 319.20688
• Monoisotopic Mass: 317.99965399
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCn1c(c(Cl)nc1)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H12Cl2N2O2S/c1-9-2-4-10(5-3-9)19(17,18)7-6-16-8-15-11(13)12(16)14/h2-5,8H,6-7H2,1H3
• InChIKey: ZFCNLAYUCPDECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-[2-(4-methylbenzenesulfonyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-[2-(4-methylbenzenesulfonyl)ethyl]imidazole
• Synonyms: 4,5-dichloro-1-{2-[(4-methylphenyl)sulphonyl]ethyl}-1H-imidazole

Database IDs

• MDL Number: MFCD00097919
• PubChem SID: 162069749
• PubChem CID: 2778862

CALCULATED PROPERTIES

• Acid pKa: 18.936428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.527765
• LogD (pH = 7.4): 2.5293489
• Log P: 2.529369
• Molar Refractivity: 77.2187 cm^3
• Polarizability: 30.28792 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true