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

• ChemBase ID: 273999
• Molecular Formular: C4H4ClN3O4S
• Molecular Mass: 225.61026
• Monoisotopic Mass: 224.9611043
• SMILES: c1(c(S(=O)(=O)Cl)n(cn1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncn(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C4H4ClN3O4S/c1-7-2-6-3(8(9)10)4(7)13(5,11)12/h2H,1H3
• InChIKey: HPQGYIQIVWZUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16093691
• PubChem SID: 164329909
• PubChem CID: 54592996

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6484876
• LogD (pH = 7.4): 0.6484876
• Log P: 0.6484876
• Molar Refractivity: 44.9952 cm^3
• Polarizability: 17.289625 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -2.108

Product Information

• Purity: 95%