2,5-dichloro-1-methyl-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 238366
• Molecular Formular: C4H3Cl3N2O2S
• Molecular Mass: 249.50282
• Monoisotopic Mass: 247.89808139
• SMILES: c1(nc(n(c1Cl)C)Cl)S(=O)(=O)Cl
• Canonical SMILES: Cn1c(Cl)nc(c1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C4H3Cl3N2O2S/c1-9-2(5)3(8-4(9)6)12(7,10)11/h1H3
• InChIKey: RIYXETKUJUISMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-1-methyl-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 2,5-dichloro-1-methylimidazole-4-sulfonyl chloride
• Synonyms: 2,5-dichloro-1-methyl-1H-imidazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD22375380
• PubChem SID: 164294276
• PubChem CID: 71756159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.852282
• LogD (pH = 7.4): 1.852282
• Log P: 1.852282
• Molar Refractivity: 48.249 cm^3
• Polarizability: 19.27168 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.511

Product Information

• Purity: 95%