1,2-dimethyl-1H-imidazole-5-sulfonyl chloride

• ChemBase ID: 79019
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: n1c(C)n(C)c(c1)S(=O)(=O)Cl
• Canonical SMILES: Cc1ncc(n1C)S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN2O2S/c1-4-7-3-5(8(4)2)11(6,9)10/h3H,1-2H3
• InChIKey: HAULHCBIEFNHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-imidazole-5-sulfonyl chloride
• IUPAC Traditional name: 2,3-dimethylimidazole-4-sulfonyl chloride
• Synonyms: 1,2-Dimethyl-1H-imidazole-5-sulphonyl chloride

Database IDs

• MDL Number: MFCD03094627
• PubChem SID: 162043782
• PubChem CID: 2736258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22008374
• LogD (pH = 7.4): 0.23689127
• Log P: 0.23711063
• Molar Refractivity: 41.7977 cm^3
• Polarizability: 16.882494 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive