[1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-oxidanylidene-propyl] 4-methylbenzenesulfonate

Systemtic Name: [1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-oxidanylidene-propyl] 4-methylbenzenesulfonate Openeye Name: [1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-oxo-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-oxopropyl] ester IUPAC Name: [1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-oxopropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-keto-propyl] ester Formula: C17H13F3N2O8S MolecularWeight: 462.35393

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])C(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])C(=O)C

InChI

InChI=1S/C17H13F3N2O8S/c1-9-3-5-12(6-4-9)31(28,29)30-16(10(2)23)15-13(21(24)25)7-11(17(18,19)20)8-14(15)22(26)27/h3-8,16H,1-2H3