9-butan-2-yl-9-thioniabicyclo[6.1.0]nonane; 2,4,6-trinitrobenzenesulfonate

Systemtic Name: 9-butan-2-yl-9-thioniabicyclo[6.1.0]nonane; 2,4,6-trinitrobenzenesulfonate Openeye Name: 9-sec-butyl-9-thioniabicyclo[6.1.0]nonane; 2,4,6-trinitrobenzenesulfonate CAS Name: 9-butan-2-yl-9-thioniabicyclo[6.1.0]nonane; 2,4,6-trinitrobenzenesulfonate IUPAC Name: 9-butan-2-yl-9-thioniabicyclo[6.1.0]nonane; 2,4,6-trinitrobenzenesulfonate Traditional Name: 9-sec-butyl-9-thioniabicyclo[6.1.0]nonane; 2,4,6-trinitrobesylate Formula: C18H25N3O9S2 MolecularWeight: 491.5358

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)[S+]1C2C1CCCCCC2.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC(C)[S+]1C2C1CCCCCC2.C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H23S.C6H3N3O9S/c1-3-10(2)13-11-8-6-4-5-7-9-12(11)13;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h10-12H,3-9H2,1-2H3;1-2H,(H,16,17,18)/q+1;/p-1