7-nitrooxyheptyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenyl-but-2-enoate

Systemtic Name: 7-nitrooxyheptyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenyl-but-2-enoate Openeye Name: 7-nitrooxyheptyl (Z)-4-acetoxy-3-(4-methylsulfonylphenyl)-2-phenyl-but-2-enoate CAS Name: (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenyl-2-butenoic acid 7-nitrooxyheptyl ester IUPAC Name: 7-nitrooxyheptyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate Traditional Name: (Z)-4-acetoxy-3-(4-mesylphenyl)-2-phenyl-but-2-enoic acid 7-nitrooxyheptyl ester Formula: C26H31NO9S MolecularWeight: 533.59064

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC(=C(C1=CC=CC=C1)C(=O)OCCCCCCCO[N+](=O)[O-])C2=CC=C(C=C2)S(=O)(=O)C

Isomeric SMILES

CC(=O)OC/C(=C(/C1=CC=CC=C1)\C(=O)OCCCCCCCO[N+](=O)[O-])/C2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C26H31NO9S/c1-20(28)35-19-24(21-13-15-23(16-14-21)37(2,32)33)25(22-11-7-6-8-12-22)26(29)34-17-9-4-3-5-10-18-36-27(30)31/h6-8,11-16H,3-5,9-10,17-19H2,1-2H3/b25-24+