4-iodo-1-(4-methylbenzenesulfonyl)-1H-imidazole

• ChemBase ID: 171702
• Molecular Formular: C10H9IN2O2S
• Molecular Mass: 348.16013
• Monoisotopic Mass: 347.94294654
• SMILES: c1(ncn(c1)S(=O)(=O)c1ccc(cc1)C)I
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cnc(c1)I
• InChI: InChI=1S/C10H9IN2O2S/c1-8-2-4-9(5-3-8)16(14,15)13-6-10(11)12-7-13/h2-7H,1H3
• InChIKey: GNMAMHYZZVUENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-(4-methylbenzenesulfonyl)-1H-imidazole
• IUPAC Traditional name: 4-iodo-1-(4-methylbenzenesulfonyl)imidazole
• Synonyms: 4-Iodo-1-[(4-methylphenyl)sulfonyl]-1H-imidazole; 4-Iodo-1-p-tosylimidazole

Database IDs

• CAS Number: 163854-63-5
• PubChem SID: 164227612
• PubChem CID: 3413552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2589567
• LogD (pH = 7.4): 2.2591014
• Log P: 2.2591033
• Molar Refractivity: 70.1449 cm^3
• Polarizability: 27.975142 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 147-148°C

DETAILS

Toronto Research Chemicals - I724375

Imidazole rings are found in numberous natural compounds such as enzymes, nucleic acid, and alkaloids that play a role in biological processes.