4,5-dichloro-1-[(5-chlorothiophen-2-yl)sulfonyl]-1H-imidazole

• ChemBase ID: 82391
• Molecular Formular: C7H3Cl3N2O2S2
• Molecular Mass: 317.59992
• Monoisotopic Mass: 315.87015239
• SMILES: n1(S(=O)(=O)c2ccc(s2)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C7H3Cl3N2O2S2/c8-4-1-2-5(15-4)16(13,14)12-3-11-6(9)7(12)10/h1-3H
• InChIKey: HVNNIGHEEYCEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-[(5-chlorothiophen-2-yl)sulfonyl]-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-(5-chlorothiophen-2-ylsulfonyl)imidazole
• Synonyms: 4,5-dichloro-1-[(5-chloro-2-thienyl)sulphonyl]-1H-imidazole

Database IDs

• MDL Number: MFCD00123012
• PubChem SID: 162069510
• PubChem CID: 2778478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6439013
• LogD (pH = 7.4): 2.6439054
• Log P: 2.6439056
• Molar Refractivity: 62.9355 cm^3
• Polarizability: 25.764917 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true