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

Systemtic Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxidanylidene-prop-1-enyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[(E)-2-cyano-3-(2-furylmethylamino)-3-oxo-prop-1-enyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[(E)-2-cyano-3-(2-furanylmethylamino)-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[(E)-2-cyano-3-(2-furfurylamino)-3-keto-prop-1-enyl]phenyl] ester Formula: C21H15N3O7S MolecularWeight: 453.4247

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)C=C(C#N)C(=O)NCC3=CC=CO3)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)OC2=CC=C(C=C2)/C=C(\C#N)/C(=O)NCC3=CC=CO3)[N+](=O)[O-]

InChI

InChI=1S/C21H15N3O7S/c22-13-16(21(25)23-14-19-4-2-10-30-19)11-15-6-8-18(9-7-15)31-32(28,29)20-5-1-3-17(12-20)24(26)27/h1-12H,14H2,(H,23,25)/b16-11+