1-propyl-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 241145
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)ncn(c1)CCC
• Canonical SMILES: CCCn1cnc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H9ClN2O2S/c1-2-3-9-4-6(8-5-9)12(7,10)11/h4-5H,2-3H2,1H3
• InChIKey: YXGLZNDBYAQTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-propylimidazole-4-sulfonyl chloride
• Synonyms: 1-propyl-1H-imidazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19662476
• PubChem SID: 164297055
• PubChem CID: 15100267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4985389
• LogD (pH = 7.4): 1.4985427
• Log P: 1.4985428
• Molar Refractivity: 47.6898 cm^3
• Polarizability: 18.768097 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.927

Product Information

• Purity: 95%