[4-[(E)-3-[(4-chloranyl-3-nitro-phenyl)amino]-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 4-methyl-3-nitro-benzenesulfonate

Systemtic Name: [4-[(E)-3-[(4-chloranyl-3-nitro-phenyl)amino]-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 4-methyl-3-nitro-benzenesulfonate Openeye Name: [4-[(E)-3-(4-chloro-3-nitro-anilino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 4-methyl-3-nitro-benzenesulfonate CAS Name: 4-methyl-3-nitrobenzenesulfonic acid [4-[(E)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methyl-3-nitrobenzenesulfonate Traditional Name: 4-methyl-3-nitro-benzenesulfonic acid [4-[(E)-3-(4-chloro-3-nitro-anilino)-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C23H15ClN4O8S MolecularWeight: 542.9052

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C=C(C#N)C(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)/C=C(\C#N)/C(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C23H15ClN4O8S/c1-14-2-8-19(12-21(14)27(30)31)37(34,35)36-18-6-3-15(4-7-18)10-16(13-25)23(29)26-17-5-9-20(24)22(11-17)28(32)33/h2-12H,1H3,(H,26,29)/b16-10+