butyl 4-(1H-benzimidazol-2-ylsulfanyl)-3,5-dinitro-benzoate

Systemtic Name: butyl 4-(1H-benzimidazol-2-ylsulfanyl)-3,5-dinitro-benzoate Openeye Name: butyl 4-(1H-benzimidazol-2-ylsulfanyl)-3,5-dinitro-benzoate CAS Name: 4-(1H-benzimidazol-2-ylthio)-3,5-dinitrobenzoic acid butyl ester IUPAC Name: butyl 4-(1H-benzimidazol-2-ylsulfanyl)-3,5-dinitrobenzoate Traditional Name: 4-(1H-benzimidazol-2-ylthio)-3,5-dinitro-benzoic acid butyl ester Formula: C18H16N4O6S MolecularWeight: 416.40784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC3=CC=CC=C3N2)[N+](=O)[O-]

Isomeric SMILES

CCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SC2=NC3=CC=CC=C3N2)[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O6S/c1-2-3-8-28-17(23)11-9-14(21(24)25)16(15(10-11)22(26)27)29-18-19-12-6-4-5-7-13(12)20-18/h4-7,9-10H,2-3,8H2,1H3,(H,19,20)