[3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[isobutyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[2-methylpropyl-[(E)-1-oxo-3-phenylprop-2-enyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[isobutyl-[(E)-3-phenylacryloyl]amino]methyl]phenyl] ester Formula: C26H26FNO4S MolecularWeight: 467.552343

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)C=CC3=CC=CC=C3

Isomeric SMILES

CC(C)CN(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)C(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C26H26FNO4S/c1-20(2)18-28(26(29)16-11-21-7-4-3-5-8-21)19-22-9-6-10-24(17-22)32-33(30,31)25-14-12-23(27)13-15-25/h3-17,20H,18-19H2,1-2H3/b16-11+