[5-[[2-ethylhexanoyl(propan-2-yl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [5-[[2-ethylhexanoyl(propan-2-yl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [5-[[2-ethylhexanoyl(isopropyl)amino]methyl]-2-methoxy-phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [5-[[(2-ethyl-1-oxohexyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[2-ethylhexanoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [5-[[2-ethylhexanoyl(isopropyl)amino]methyl]-2-methoxy-phenyl] ester Formula: C25H34FNO5S MolecularWeight: 479.604563

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H34FNO5S/c1-6-8-9-20(7-2)25(28)27(18(3)4)17-19-10-15-23(31-5)24(16-19)32-33(29,30)22-13-11-21(26)12-14-22/h10-16,18,20H,6-9,17H2,1-5H3