(4-nitrophenyl) 7-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-6-oxidanylidene-heptanoate; tris(fluoranyl)methanesulfonate

Systemtic Name: (4-nitrophenyl) 7-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-6-oxidanylidene-heptanoate; tris(fluoranyl)methanesulfonate Openeye Name: (4-nitrophenyl) 7-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-6-oxo-heptanoate; trifluoromethanesulfonate CAS Name: 7-[(1,3-dimethyl-2-imidazol-1-iumyl)thio]-6-oxoheptanoic acid (4-nitrophenyl) ester; trifluoromethanesulfonate IUPAC Name: (4-nitrophenyl) 7-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-6-oxoheptanoate; trifluoromethanesulfonate Traditional Name: 7-[(1,3-dimethylimidazol-1-ium-2-yl)thio]-6-keto-enanthic acid (4-nitrophenyl) ester triflate Formula: C19H22F3N3O8S2 MolecularWeight: 541.51849

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C[N+](=C1SCC(=O)CCCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CN1C=C[N+](=C1SCC(=O)CCCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C18H22N3O5S.CHF3O3S/c1-19-11-12-20(2)18(19)27-13-15(22)5-3-4-6-17(23)26-16-9-7-14(8-10-16)21(24)25;2-1(3,4)8(5,6)7/h7-12H,3-6,13H2,1-2H3;(H,5,6,7)/q+1;/p-1