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

Systemtic Name: [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[2-ethylhexanoyl(2-furylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[(2-ethyl-1-oxohexyl)-(2-furanylmethyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[2-ethylhexanoyl(2-furfuryl)amino]methyl]phenyl] ester Formula: C26H30FNO5S MolecularWeight: 487.583503

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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)CC3=CC=CO3

Isomeric SMILES

CCCCC(CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)F)CC3=CC=CO3

InChI

InChI=1S/C26H30FNO5S/c1-3-5-9-21(4-2)26(29)28(19-24-11-7-16-32-24)18-20-8-6-10-23(17-20)33-34(30,31)25-14-12-22(27)13-15-25/h6-8,10-17,21H,3-5,9,18-19H2,1-2H3