diethyl-(2-ethylsulfanyl-1,2-diphenyl-ethenyl)sulfanium; 2,4,6-trinitrobenzenesulfonate

Systemtic Name: diethyl-(2-ethylsulfanyl-1,2-diphenyl-ethenyl)sulfanium; 2,4,6-trinitrobenzenesulfonate Openeye Name: diethyl-(2-ethylsulfanyl-1,2-diphenyl-vinyl)sulfonium; 2,4,6-trinitrobenzenesulfonate CAS Name: diethyl-[2-(ethylthio)-1,2-diphenylethenyl]sulfonium; 2,4,6-trinitrobenzenesulfonate IUPAC Name: diethyl-(2-ethylsulfanyl-1,2-diphenylethenyl)sulfanium; 2,4,6-trinitrobenzenesulfonate Traditional Name: diethyl-[2-(ethylthio)-1,2-diphenyl-vinyl]sulfonium; 2,4,6-trinitrobesylate Formula: C26H27N3O9S3 MolecularWeight: 621.70228

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(=C(C1=CC=CC=C1)[S+](CC)CC)C2=CC=CC=C2.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCSC(=C(C1=CC=CC=C1)[S+](CC)CC)C2=CC=CC=C2.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H25S2.C6H3N3O9S/c1-4-21-19(17-13-9-7-10-14-17)20(22(5-2)6-3)18-15-11-8-12-16-18;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h7-16H,4-6H2,1-3H3;1-2H,(H,16,17,18)/q+1;/p-1