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

• ChemBase ID: 278666
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)nc([nH]c1)C(C)C
• Canonical SMILES: CC(c1[nH]cc(n1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H9ClN2O2S/c1-4(2)6-8-3-5(9-6)12(7,10)11/h3-4H,1-2H3,(H,8,9)
• InChIKey: ZWCLNNHXJPARMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19663587
• PubChem SID: 164334576
• PubChem CID: 53624681

CALCULATED PROPERTIES

• Acid pKa: 8.11491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7610956
• LogD (pH = 7.4): 1.6886626
• Log P: 1.7621232
• Molar Refractivity: 47.1626 cm^3
• Polarizability: 18.770847 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -0.804

Product Information

• Purity: 95%