[4-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl] 4-butoxybenzenesulfonate

Systemtic Name: [4-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl] 4-butoxybenzenesulfonate Openeye Name: [4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl]phenyl] 4-butoxybenzenesulfonate CAS Name: 4-butoxybenzenesulfonic acid [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] ester IUPAC Name: [4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl] 4-butoxybenzenesulfonate Traditional Name: 4-butoxybenzenesulfonic acid [4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl]phenyl] ester Formula: C23H21ClF3NO4S MolecularWeight: 499.93035

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)CC3=C(C=C(C=N3)C(F)(F)F)Cl

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)CC3=C(C=C(C=N3)C(F)(F)F)Cl

InChI

InChI=1S/C23H21ClF3NO4S/c1-2-3-12-31-18-8-10-20(11-9-18)33(29,30)32-19-6-4-16(5-7-19)13-22-21(24)14-17(15-28-22)23(25,26)27/h4-11,14-15H,2-3,12-13H2,1H3