[2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate Openeye Name: [2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-(1-imidazolylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methyl ester IUPAC Name: [2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methyl ester Formula: C23H26N2O5S MolecularWeight: 442.52794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CCC3=CC=CC=C3)CN4C=CN=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CCC3=CC=CC=C3)CN4C=CN=C4

InChI

InChI=1S/C23H26N2O5S/c1-19-7-9-22(10-8-19)31(26,27)29-16-21-15-28-23(30-21,17-25-14-13-24-18-25)12-11-20-5-3-2-4-6-20/h2-10,13-14,18,21H,11-12,15-17H2,1H3