[5-[(4-chlorophenyl)-oxidanyl-methyl]-2-methyl-3-oxidanyl-pyridin-4-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [5-[(4-chlorophenyl)-oxidanyl-methyl]-2-methyl-3-oxidanyl-pyridin-4-yl]methyl 4-methylbenzenesulfonate Openeye Name: [5-[(4-chlorophenyl)-hydroxy-methyl]-3-hydroxy-2-methyl-4-pyridyl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [5-[(4-chlorophenyl)-hydroxymethyl]-3-hydroxy-2-methyl-4-pyridinyl]methyl ester IUPAC Name: [5-[(4-chlorophenyl)-hydroxymethyl]-3-hydroxy-2-methylpyridin-4-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-[(4-chlorophenyl)-hydroxy-methyl]-3-hydroxy-2-methyl-4-pyridyl]methyl ester Formula: C21H20ClNO5S MolecularWeight: 433.9052

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=NC=C2C(C3=CC=C(C=C3)Cl)O)C)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C(=NC=C2C(C3=CC=C(C=C3)Cl)O)C)O

InChI

InChI=1S/C21H20ClNO5S/c1-13-3-9-17(10-4-13)29(26,27)28-12-19-18(11-23-14(2)20(19)24)21(25)15-5-7-16(22)8-6-15/h3-11,21,24-25H,12H2,1-2H3