1-ethyl-2-phenyl-thiiren-1-ium; 2,4,6-trinitrobenzenesulfonate

Systemtic Name: 1-ethyl-2-phenyl-thiiren-1-ium; 2,4,6-trinitrobenzenesulfonate Openeye Name: 1-ethyl-2-phenyl-thiiren-1-ium; 2,4,6-trinitrobenzenesulfonate CAS Name: 1-ethyl-2-phenylthiiren-1-ium; 2,4,6-trinitrobenzenesulfonate IUPAC Name: 1-ethyl-2-phenylthiiren-1-ium; 2,4,6-trinitrobenzenesulfonate Traditional Name: 1-ethyl-2-phenyl-thiiren-1-ium; 2,4,6-trinitrobesylate Formula: C16H13N3O9S2 MolecularWeight: 455.41912

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Descriptors Computed from Structure

Canonical SMILES:

CC[S+]1C=C1C2=CC=CC=C2.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC[S+]1C=C1C2=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/C10H11S.C6H3N3O9S/c1-2-11-8-10(11)9-6-4-3-5-7-9;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h3-8H,2H2,1H3;1-2H,(H,16,17,18)/q+1;/p-1