[3-[[2-ethylhexanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[2-ethylhexanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[2-ethylhexanoyl(isobutyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[(2-ethyl-1-oxohexyl)-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[2-ethylhexanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[2-ethylhexanoyl(isobutyl)amino]methyl]phenyl] ester Formula: C25H34FNO4S MolecularWeight: 463.605163

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)CC(C)C

Isomeric SMILES

CCCCC(CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)CC(C)C

InChI

InChI=1S/C25H34FNO4S/c1-5-7-10-21(6-2)25(28)27(17-19(3)4)18-20-9-8-11-23(16-20)31-32(29,30)24-14-12-22(26)13-15-24/h8-9,11-16,19,21H,5-7,10,17-18H2,1-4H3