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

Systemtic Name: [2-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 4-nitrobenzenesulfonate Openeye Name: [2-[(E)-3-amino-2-cyano-3-oxo-prop-1-enyl]phenyl] 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid [2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid [2-[(E)-3-amino-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C16H11N3O6S MolecularWeight: 373.34004

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H11N3O6S/c17-10-12(16(18)20)9-11-3-1-2-4-15(11)25-26(23,24)14-7-5-13(6-8-14)19(21)22/h1-9H,(H2,18,20)/b12-9+