[2,6-dinitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [2,6-dinitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate Openeye Name: [2,6-dinitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2,6-dinitro-6-(trifluoromethyl)-1-cyclohexa-2,4-dienyl]methyl ester IUPAC Name: [2,6-dinitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2,6-dinitro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl ester Formula: C15H13F3N2O7S MolecularWeight: 422.33313

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(=CC=CC2(C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(=CC=CC2(C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H13F3N2O7S/c1-10-4-6-11(7-5-10)28(25,26)27-9-12-13(19(21)22)3-2-8-14(12,20(23)24)15(16,17)18/h2-8,12H,9H2,1H3