6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenyl-but-2-enoate

Systemtic Name: 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenyl-but-2-enoate Openeye Name: 6-nitrooxyhexyl (Z)-4-acetoxy-3-(4-methylsulfonylphenyl)-2-phenyl-but-2-enoate CAS Name: (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenyl-2-butenoic acid 6-nitrooxyhexyl ester IUPAC Name: 6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate Traditional Name: (Z)-4-acetoxy-3-(4-mesylphenyl)-2-phenyl-but-2-enoic acid 6-nitrooxyhexyl ester Formula: C25H29NO9S MolecularWeight: 519.56406

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C25H29NO9S/c1-19(27)34-18-23(20-12-14-22(15-13-20)36(2,31)32)24(21-10-6-5-7-11-21)25(28)33-16-8-3-4-9-17-35-26(29)30/h5-7,10-15H,3-4,8-9,16-18H2,1-2H3/b24-23+