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

Systemtic Name: [3-[[butan-2-yl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[2-ethylhexanoyl(sec-butyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[butan-2-yl-(2-ethyl-1-oxohexyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[butan-2-yl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[2-ethylhexanoyl(sec-butyl)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)C(C)CC

Isomeric SMILES

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

InChI

InChI=1S/C25H34FNO4S/c1-5-8-11-21(7-3)25(28)27(19(4)6-2)18-20-10-9-12-23(17-20)31-32(29,30)24-15-13-22(26)14-16-24/h9-10,12-17,19,21H,5-8,11,18H2,1-4H3