benzo[b]thioxanthen-5-ium; 2,4,6-trinitrobenzenesulfonate

Systemtic Name: benzo[b]thioxanthen-5-ium; 2,4,6-trinitrobenzenesulfonate Openeye Name: benzo[b]thioxanthen-5-ium; 2,4,6-trinitrobenzenesulfonate CAS Name: benzo[b]thioxanthen-5-ium; 2,4,6-trinitrobenzenesulfonate IUPAC Name: benzo[b]thioxanthen-5-ium; 2,4,6-trinitrobenzenesulfonate Traditional Name: benzo[b]thioxanthen-5-ium; 2,4,6-trinitrobesylate Formula: C23H13N3O9S2 MolecularWeight: 539.49402

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C=C3C(=CC2=C1)C=C4C=CC=CC4=[S+]3.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C=C3C(=CC2=C1)C=C4C=CC=CC4=[S+]3.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H11S.C6H3N3O9S/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)18-17;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-11H;1-2H,(H,16,17,18)/q+1;/p-1