1-[2-(ethanesulfonyl)ethyl]-5-iodo-2-methyl-4-nitro-1H-imidazole

• ChemBase ID: 79602
• Molecular Formular: C8H12IN3O4S
• Molecular Mass: 373.16805
• Monoisotopic Mass: 372.95932488
• SMILES: n1c(C)n(c(c1[N+](=O)[O-])I)CCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCn1c(C)nc(c1I)[N+](=O)[O-]
• InChI: InChI=1S/C8H12IN3O4S/c1-3-17(15,16)5-4-11-6(2)10-8(7(11)9)12(13)14/h3-5H2,1-2H3
• InChIKey: DAQQNSOGJTTXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethanesulfonyl)ethyl]-5-iodo-2-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-[2-(ethanesulfonyl)ethyl]-5-iodo-2-methyl-4-nitroimidazole
• Synonyms: 1-[2-(ethylsulphonyl)ethyl]-5-iodo-2-methyl-4-nitro-1H-imidazole

Database IDs

• CAS Number: 154475-33-9
• MDL Number: MFCD00100440
• PubChem SID: 162044365
• PubChem CID: 2775243

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0794717
• LogD (pH = 7.4): 1.079472
• Log P: 1.079472
• Molar Refractivity: 70.3828 cm^3
• Polarizability: 28.007265 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true