ethyl 1-(4-methylbenzenesulfonyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 291141
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: O=C(c1cn(S(=O)(=O)c2ccc(C)cc2)cn1)OCC
• Canonical SMILES: CCOC(=O)c1ncn(c1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O4S/c1-3-19-13(16)12-8-15(9-14-12)20(17,18)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
• InChIKey: JPZDAOZAKPSNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-methylbenzenesulfonyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-methylbenzenesulfonyl)imidazole-4-carboxylate
• Synonyms: Ethyl 1-tosyl-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 1133116-23-0
• MDL Number: MFCD11855941
• PubChem SID: 180676672
• PubChem CID: 46739373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.843681
• LogD (pH = 7.4): 1.8437061
• Log P: 1.8437065
• Molar Refractivity: 73.4762 cm^3
• Polarizability: 28.961584 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%