1-methyl-2-(propan-2-yl)-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 284428
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(nc(n(c1)C)C(C)C)S(=O)(=O)Cl
• Canonical SMILES: CC(c1nc(cn1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H11ClN2O2S/c1-5(2)7-9-6(4-10(7)3)13(8,11)12/h4-5H,1-3H3
• InChIKey: VVBVSGJCTVHRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(propan-2-yl)-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 2-isopropyl-1-methylimidazole-4-sulfonyl chloride
• Synonyms: 1-methyl-2-(propan-2-yl)-1H-imidazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19663586
• PubChem SID: 180669959
• PubChem CID: 54595978

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9857892
• LogD (pH = 7.4): 1.9857992
• Log P: 1.9857993
• Molar Refractivity: 52.0593 cm^3
• Polarizability: 20.51266 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.788

Product Information

• Purity: 95%