[4-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-nitrobenzenesulfonate

Systemtic Name: [4-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-nitrobenzenesulfonate Openeye Name: [4-[(E)-3-amino-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid [4-[(E)-3-amino-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C17H13N3O7S MolecularWeight: 403.36602

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C(=O)N)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)N)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C17H13N3O7S/c1-26-16-9-11(8-12(10-18)17(19)21)2-7-15(16)27-28(24,25)14-5-3-13(4-6-14)20(22)23/h2-9H,1H3,(H2,19,21)/b12-8+