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

Systemtic Name: [3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[2-furylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[2-furanylmethyl-(2-methyl-1-oxopropyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[2-furfuryl(isobutyryl)amino]methyl]phenyl] ester Formula: C22H22FNO5S MolecularWeight: 431.477183

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22FNO5S/c1-16(2)22(25)24(15-20-7-4-12-28-20)14-17-5-3-6-19(13-17)29-30(26,27)21-10-8-18(23)9-11-21/h3-13,16H,14-15H2,1-2H3