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

• ChemBase ID: 279376
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)ncn(c1)C(C)C
• Canonical SMILES: CC(n1cnc(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H9ClN2O2S/c1-5(2)9-3-6(8-4-9)12(7,10)11/h3-5H,1-2H3
• InChIKey: ANCMLGODQYIJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19662431
• PubChem SID: 164335286
• PubChem CID: 54595262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3925917
• LogD (pH = 7.4): 1.3925953
• Log P: 1.3925954
• Molar Refractivity: 47.5846 cm^3
• Polarizability: 18.767899 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -1.147

Product Information

• Purity: 95%