5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid; propanenitrile

Systemtic Name: 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid; propanenitrile Openeye Name: 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid; propanenitrile CAS Name: 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid; propanenitrile IUPAC Name: 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid; propanenitrile Traditional Name: 5-[(3-carboxy-4-nitro-phenyl)disulfanyl]-2-nitro-benzoic acid; propionitrile Formula: C17H13N3O8S2 MolecularWeight: 451.43042

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Descriptors Computed from Structure

Canonical SMILES:

CCC#N.C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCC#N.C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C14H8N2O8S2.C3H5N/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20;1-2-3-4/h1-6H,(H,17,18)(H,19,20);2H2,1H3