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

• ChemBase ID: 123135
• Molecular Formular: C7H10Cl2N2O2S
• Molecular Mass: 257.1375
• Monoisotopic Mass: 255.98400393
• SMILES: n1c(c(n(c1)CCS(=O)(=O)CC)Cl)Cl
• Canonical SMILES: CCS(=O)(=O)CCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C7H10Cl2N2O2S/c1-2-14(12,13)4-3-11-5-10-6(8)7(11)9/h5H,2-4H2,1H3
• InChIKey: ORKUWXVSUVMRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-[2-(ethanesulfonyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-[2-(ethanesulfonyl)ethyl]imidazole
• Synonyms: 4,5-dichloro-1-(2-(ethylsulfonyl)ethyl)-1H-imidazole

Database IDs

• PubChem SID: 162217488
• PubChem CID: 38999854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40881428
• LogD (pH = 7.4): 0.4103985
• Log P: 0.41041875
• Molar Refractivity: 57.3145 cm^3
• Polarizability: 22.75294 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true