methyl 4-(4-methoxycarbonyl-2-nitro-6-propylsulfanyl-phenyl)-3,5-dinitro-benzoate

Systemtic Name: methyl 4-(4-methoxycarbonyl-2-nitro-6-propylsulfanyl-phenyl)-3,5-dinitro-benzoate Openeye Name: methyl 4-(4-methoxycarbonyl-2-nitro-6-propylsulfanyl-phenyl)-3,5-dinitro-benzoate CAS Name: 4-[4-methoxycarbonyl-2-nitro-6-(propylthio)phenyl]-3,5-dinitrobenzoic acid methyl ester IUPAC Name: methyl 4-(4-methoxycarbonyl-2-nitro-6-propylsulfanylphenyl)-3,5-dinitrobenzoate Traditional Name: 4-[4-carbomethoxy-2-nitro-6-(propylthio)phenyl]-3,5-dinitro-benzoic acid methyl ester Formula: C19H17N3O10S MolecularWeight: 479.41738

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=CC(=CC(=C1C2=C(C=C(C=C2[N+](=O)[O-])C(=O)OC)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CCCSC1=CC(=CC(=C1C2=C(C=C(C=C2[N+](=O)[O-])C(=O)OC)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C19H17N3O10S/c1-4-5-33-15-9-11(19(24)32-3)8-14(22(29)30)17(15)16-12(20(25)26)6-10(18(23)31-2)7-13(16)21(27)28/h6-9H,4-5H2,1-3H3