[(E)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxidanylidene-3-phenyl-but-2-enyl] 3-(nitrooxymethyl)benzoate

Systemtic Name: [(E)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxidanylidene-3-phenyl-but-2-enyl] 3-(nitrooxymethyl)benzoate Openeye Name: [(E)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenyl-but-2-enyl] 3-(nitrooxymethyl)benzoate CAS Name: 3-(nitrooxymethyl)benzoic acid [(E)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] ester IUPAC Name: [(E)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate Traditional Name: 3-(nitrooxymethyl)benzoic acid [(E)-4-keto-2-(4-mesylphenyl)-4-methoxy-3-phenyl-but-2-enyl] ester Formula: C26H23NO9S MolecularWeight: 525.52712

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(=C(COC(=O)C1=CC(=CC=C1)CO[N+](=O)[O-])C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=CC=C3

Isomeric SMILES

COC(=O)/C(=C(/COC(=O)C1=CC(=CC=C1)CO[N+](=O)[O-])\C2=CC=C(C=C2)S(=O)(=O)C)/C3=CC=CC=C3

InChI

InChI=1S/C26H23NO9S/c1-34-26(29)24(20-8-4-3-5-9-20)23(19-11-13-22(14-12-19)37(2,32)33)17-35-25(28)21-10-6-7-18(15-21)16-36-27(30)31/h3-15H,16-17H2,1-2H3/b24-23-