butyl 3,5-dinitro-4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]benzoate

Systemtic Name: butyl 3,5-dinitro-4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]benzoate Openeye Name: butyl 3,5-dinitro-4-(1-phenyltetrazol-5-yl)sulfanyl-benzoate CAS Name: 3,5-dinitro-4-[(1-phenyl-5-tetrazolyl)thio]benzoic acid butyl ester IUPAC Name: butyl 3,5-dinitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoate Traditional Name: 3,5-dinitro-4-[(1-phenyltetrazol-5-yl)thio]benzoic acid butyl ester Formula: C18H16N6O6S MolecularWeight: 444.42124

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NN=NN2C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NN=NN2C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N6O6S/c1-2-3-9-30-17(25)12-10-14(23(26)27)16(15(11-12)24(28)29)31-18-19-20-21-22(18)13-7-5-4-6-8-13/h4-8,10-11H,2-3,9H2,1H3