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

• ChemBase ID: 95943
• Molecular Formular: C11H9Cl2FN2O2S
• Molecular Mass: 323.1707632
• Monoisotopic Mass: 321.97458212
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCn1c(c(Cl)nc1)Cl
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H9Cl2FN2O2S/c12-10-11(13)16(7-15-10)5-6-19(17,18)9-3-1-8(14)2-4-9/h1-4,7H,5-6H2
• InChIKey: GPXKDQPLRNOCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662182
• PubChem SID: 162082592
• PubChem CID: 2780680

CALCULATED PROPERTIES

• Acid pKa: 18.932167
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1570456
• LogD (pH = 7.4): 2.1586294
• Log P: 2.1586497
• Molar Refractivity: 72.3939 cm^3
• Polarizability: 28.320662 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true