[5-[(butan-2-ylamino)methyl]-2-methoxy-phenyl] 3-(trifluoromethyl)benzenesulfonate

Systemtic Name: [5-[(butan-2-ylamino)methyl]-2-methoxy-phenyl] 3-(trifluoromethyl)benzenesulfonate Openeye Name: [2-methoxy-5-[(sec-butylamino)methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate CAS Name: 3-(trifluoromethyl)benzenesulfonic acid [5-[(butan-2-ylamino)methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[(butan-2-ylamino)methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate Traditional Name: 3-(trifluoromethyl)benzenesulfonic acid [2-methoxy-5-[(sec-butylamino)methyl]phenyl] ester Formula: C19H22F3NO4S MolecularWeight: 417.44249

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NCC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F

Isomeric SMILES

CCC(C)NCC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C19H22F3NO4S/c1-4-13(2)23-12-14-8-9-17(26-3)18(10-14)27-28(24,25)16-7-5-6-15(11-16)19(20,21)22/h5-11,13,23H,4,12H2,1-3H3