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

• ChemBase ID: 286078
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: c1(S(=O)(=O)Cl)ncn(c1)CC
• Canonical SMILES: CCn1cnc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN2O2S/c1-2-8-3-5(7-4-8)11(6,9)10/h3-4H,2H2,1H3
• InChIKey: JIEHZRJEPGJDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-ethylimidazole-4-sulfonyl chloride
• Synonyms: 1-ethyl-1H-imidazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19662430
• PubChem SID: 180671609
• PubChem CID: 15100266

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.97602034
• Log P: 0.9760204
• Molar Refractivity: 43.1658 cm^3
• Polarizability: 16.956057 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97601646

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.456

Product Information

• Purity: 95%