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

• ChemBase ID: 269356
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: c1(S(=O)(=O)Cl)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc([nH]1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClN2O2S/c1-3-6-2-4(7-3)10(5,8)9/h2H,1H3,(H,6,7)
• InChIKey: QZSIDBSNCFPOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11107978
• PubChem SID: 164325266
• PubChem CID: 10583549

CALCULATED PROPERTIES

• Acid pKa: 6.7973385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.028915482
• LogD (pH = 7.4): -0.5135331
• Log P: 0.013434561
• Molar Refractivity: 36.901 cm^3
• Polarizability: 15.14983 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.732

Product Information

• Purity: 95%