[3-[[butan-2-yl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate

Systemtic Name: [3-[[butan-2-yl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [3-[[3,3-dimethylbutanoyl(sec-butyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic acid [3-[[butan-2-yl-(3,3-dimethyl-1-oxobutyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[butan-2-yl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [3-[[3,3-dimethylbutanoyl(sec-butyl)amino]methyl]phenyl] ester Formula: C23H30FNO4S MolecularWeight: 435.552003

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H30FNO4S/c1-6-17(2)25(22(26)15-23(3,4)5)16-18-8-7-9-20(14-18)29-30(27,28)21-12-10-19(24)11-13-21/h7-14,17H,6,15-16H2,1-5H3