1-ethyl-2-methyl-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 265930
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)nc(n(c1)CC)C
• Canonical SMILES: CCn1cc(nc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C6H9ClN2O2S/c1-3-9-4-6(8-5(9)2)12(7,10)11/h4H,3H2,1-2H3
• InChIKey: WNURJTMTIFTQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19597580
• PubChem SID: 164321840
• PubChem CID: 62063700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0990683
• LogD (pH = 7.4): 1.0990849
• Log P: 1.0990851
• Molar Refractivity: 47.6065 cm^3
• Polarizability: 18.697123 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -1.187

Product Information

• Purity: 95%