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

• ChemBase ID: 82411
• Molecular Formular: C11H10Cl2N2O2S
• Molecular Mass: 305.1803
• Monoisotopic Mass: 303.98400393
• SMILES: S(=O)(=O)(c1ccccc1)CCn1c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H10Cl2N2O2S/c12-10-11(13)15(8-14-10)6-7-18(16,17)9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: BSZIKHZCPRAUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzenesulfonyl)ethyl]-4,5-dichloro-1H-imidazole
• IUPAC Traditional name: 1-[2-(benzenesulfonyl)ethyl]-4,5-dichloroimidazole
• Synonyms: 4,5-dichloro-1-[2-(phenylsulphonyl)ethyl]-1H-imidazole; 4,5-dichloro-1-(2-(phenylsulfonyl)ethyl)-1H-imidazole

Database IDs

• MDL Number: MFCD00112821
• PubChem SID: 162069530
• PubChem CID: 2778507

CALCULATED PROPERTIES

• Acid pKa: 18.918814
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0143435
• LogD (pH = 7.4): 2.0159276
• Log P: 2.0159476
• Molar Refractivity: 72.1775 cm^3
• Polarizability: 28.535048 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true