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

• ChemBase ID: 237107
• Molecular Formular: C4H4Cl2N2O2S
• Molecular Mass: 215.05776
• Monoisotopic Mass: 213.93705374
• SMILES: c1(n(c(nc1)Cl)C)S(=O)(=O)Cl
• Canonical SMILES: Cn1c(Cl)ncc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H4Cl2N2O2S/c1-8-3(11(6,9)10)2-7-4(8)5/h2H,1H3
• InChIKey: GIWODFAWCYMEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-1H-imidazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-3-methylimidazole-4-sulfonyl chloride
• Synonyms: 2-chloro-1-methyl-1H-imidazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD22375230
• PubChem SID: 164293017
• PubChem CID: 71755862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0280454
• LogD (pH = 7.4): 1.0280601
• Log P: 1.0280602
• Molar Refractivity: 42.3829 cm^3
• Polarizability: 17.217686 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.237

Product Information

• Purity: 95%