methyl 2-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]acetate

• ChemBase ID: 806561
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: O(C(=O)Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C)C
• Canonical SMILES: COC(=O)Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O4S/c1-10-3-5-12(6-4-10)20(17,18)15-8-11(14-9-15)7-13(16)19-2/h3-6,8-9H,7H2,1-2H3
• InChIKey: NLNHCYPJGQABTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(4-methylbenzenesulfonyl)imidazol-4-yl]acetate
• Synonyms: METHYL 2-(1-TOSYL-1H-IMIDAZOL-4-YL)ACETATE

Database IDs

• CAS Number: 497159-97-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4628627
• LogD (pH = 7.4): 1.4670107
• Log P: 1.4670639
• Molar Refractivity: 72.779 cm^3
• Polarizability: 28.974937 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%