(Z)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenyl-but-2-enoic acid

Systemtic Name: (Z)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenyl-but-2-enoic acid Openeye Name: (Z)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenyl-but-2-enoic acid CAS Name: (Z)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxy-1-oxohexoxy)-2-phenyl-2-butenoic acid IUPAC Name: (Z)-3-(4-methylsulfonylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenylbut-2-enoic acid Traditional Name: (Z)-3-(4-mesylphenyl)-4-(6-nitrooxyhexanoyloxy)-2-phenyl-but-2-enoic acid Formula: C23H25NO9S MolecularWeight: 491.5109

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C(=O)O)COC(=O)CCCCCO[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/C(=O)O)/COC(=O)CCCCCO[N+](=O)[O-]

InChI

InChI=1S/C23H25NO9S/c1-34(30,31)19-13-11-17(12-14-19)20(22(23(26)27)18-8-4-2-5-9-18)16-32-21(25)10-6-3-7-15-33-24(28)29/h2,4-5,8-9,11-14H,3,6-7,10,15-16H2,1H3,(H,26,27)/b22-20+