1-ethyl-2-methyl-1H-imidazole-5-sulfonyl chloride

• ChemBase ID: 282052
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)n(c(nc1)C)CC
• Canonical SMILES: CCn1c(C)ncc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H9ClN2O2S/c1-3-9-5(2)8-4-6(9)12(7,10)11/h4H,3H2,1-2H3
• InChIKey: RPICWWZHRTYIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-1H-imidazole-5-sulfonyl chloride
• IUPAC Traditional name: 3-ethyl-2-methylimidazole-4-sulfonyl chloride
• Synonyms: 1-ethyl-2-methyl-1H-imidazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD16990709
• PubChem SID: 180667583
• PubChem CID: 50987958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5779039
• LogD (pH = 7.4): 0.59371257
• Log P: 0.59391856
• Molar Refractivity: 46.5463 cm^3
• Polarizability: 18.69344 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.187

Product Information

• Purity: 95%