[5-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [5-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]-2-methoxy-phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [5-[[2-ethylhexanoyl(2-furylmethyl)amino]methyl]-2-methoxy-phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [5-[[(2-ethyl-1-oxohexyl)-(2-furanylmethyl)amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [5-[[2-ethylhexanoyl(2-furfuryl)amino]methyl]-2-methoxy-phenyl] ester Formula: C27H32FNO6S MolecularWeight: 517.609483

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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)CC3=CC=CO3

Isomeric SMILES

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

InChI

InChI=1S/C27H32FNO6S/c1-4-6-8-21(5-2)27(30)29(19-23-9-7-16-34-23)18-20-10-15-25(33-3)26(17-20)35-36(31,32)24-13-11-22(28)12-14-24/h7,9-17,21H,4-6,8,18-19H2,1-3H3