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

Systemtic Name: [4-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl] 4-acetamidobenzenesulfonate Openeye Name: [4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl]phenyl] 4-acetamidobenzenesulfonate CAS Name: 4-acetamidobenzenesulfonic acid [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] ester IUPAC Name: [4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]phenyl] 4-acetamidobenzenesulfonate Traditional Name: 4-acetamidobenzenesulfonic acid [4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl]phenyl] ester Formula: C21H16ClF3N2O4S MolecularWeight: 484.87595

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=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

CC(=O)NC1=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/C21H16ClF3N2O4S/c1-13(28)27-16-4-8-18(9-5-16)32(29,30)31-17-6-2-14(3-7-17)10-20-19(22)11-15(12-26-20)21(23,24)25/h2-9,11-12H,10H2,1H3,(H,27,28)