4-[3-(ethanesulfonyl)phenyl]-1H-imidazole

• ChemBase ID: 695790
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: S(=O)(=O)(c1cc(c2nc[nH]c2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1cccc(c1)c1nc[nH]c1
• InChI: InChI=1S/C11H12N2O2S/c1-2-16(14,15)10-5-3-4-9(6-10)11-7-12-8-13-11/h3-8H,2H2,1H3,(H,12,13)
• InChIKey: OBCMLLYMQNMYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethanesulfonyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 4-[3-(ethanesulfonyl)phenyl]-1H-imidazole
• Synonyms: 4-[3-(ethylsulfonyl)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.604834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76458704
• LogD (pH = 7.4): 1.2241104
• Log P: 1.2371572
• Molar Refractivity: 62.4462 cm^3
• Polarizability: 25.908451 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.08
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3