5-chloro-1-methyl-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 255124
• Molecular Formular: C4H4Cl2N2O2S
• Molecular Mass: 215.05776
• Monoisotopic Mass: 213.93705374
• SMILES: c1(S(=O)(=O)Cl)ncn(c1Cl)C
• Canonical SMILES: Cn1cnc(c1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C4H4Cl2N2O2S/c1-8-2-7-4(3(8)5)11(6,9)10/h2H,1H3
• InChIKey: SWTLYSQAVQWLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-1-methylimidazole-4-sulfonyl chloride
• Synonyms: 5-chloro-1-methyl-1H-imidazole-4-sulfonyl chloride

Database IDs

• CAS Number: 137048-96-5
• MDL Number: MFCD09044274
• PubChem SID: 164311034
• PubChem CID: 16771964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93826723
• LogD (pH = 7.4): 0.93826777
• Log P: 0.93826777
• Molar Refractivity: 43.2231 cm^3
• Polarizability: 17.19937 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -1.264

Product Information

• Purity: 95%; 95+%