[3-[[furan-2-ylmethyl(octanoyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[furan-2-ylmethyl(octanoyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[2-furylmethyl(octanoyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[2-furanylmethyl(1-oxooctyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[furan-2-ylmethyl(octanoyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[caprylyl(2-furfuryl)amino]methyl]phenyl] ester Formula: C22H31NO5S MolecularWeight: 421.55024

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)CC2=CC=CO2

Isomeric SMILES

CCCCCCCC(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)CC2=CC=CO2

InChI

InChI=1S/C22H31NO5S/c1-3-5-6-7-8-14-22(24)23(18-21-13-10-15-27-21)17-19-11-9-12-20(16-19)28-29(25,26)4-2/h9-13,15-16H,3-8,14,17-18H2,1-2H3