1-(2-methylpropyl)-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 283041
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(S(=O)(=O)Cl)ncn(c1)CC(C)C
• Canonical SMILES: CC(Cn1cnc(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H11ClN2O2S/c1-6(2)3-10-4-7(9-5-10)13(8,11)12/h4-6H,3H2,1-2H3
• InChIKey: CIBKLMOLSLHUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(2-methylpropyl)imidazole-4-sulfonyl chloride
• Synonyms: 1-(2-methylpropyl)-1H-imidazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19662428
• PubChem SID: 180668572
• PubChem CID: 54595593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8635117
• LogD (pH = 7.4): 1.8635155
• Log P: 1.8635156
• Molar Refractivity: 52.1614 cm^3
• Polarizability: 20.584963 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.528

Product Information

• Purity: 95%