diethyl-[(E)-2-ethylsulfanyl-1,2-diphenyl-ethenyl]sulfanium; 2,4,6-trinitrobenzenesulfonic acid

Systemtic Name: diethyl-[(E)-2-ethylsulfanyl-1,2-diphenyl-ethenyl]sulfanium; 2,4,6-trinitrobenzenesulfonic acid Openeye Name: diethyl-[(E)-2-ethylsulfanyl-1,2-diphenyl-vinyl]sulfonium; 2,4,6-trinitrobenzenesulfonic acid CAS Name: diethyl-[(E)-2-(ethylthio)-1,2-diphenylethenyl]sulfonium; 2,4,6-trinitrobenzenesulfonic acid IUPAC Name: diethyl-[(E)-2-ethylsulfanyl-1,2-diphenylethenyl]sulfanium; 2,4,6-trinitrobenzenesulfonic acid Traditional Name: diethyl-[(E)-2-(ethylthio)-1,2-diphenyl-vinyl]sulfonium; 2,4,6-trinitrobesylic acid Formula: C26H28N3O9S3+ MolecularWeight: 622.71022

Click to see the large picture

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

CCS/C(=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;/b20-19+;