[3-[2-(4-cyano-3-oxidanyl-phenyl)ethoxy]-5-methyl-phenyl] 3-methylbenzenesulfonate

Systemtic Name: [3-[2-(4-cyano-3-oxidanyl-phenyl)ethoxy]-5-methyl-phenyl] 3-methylbenzenesulfonate Openeye Name: [3-[2-(4-cyano-3-hydroxy-phenyl)ethoxy]-5-methyl-phenyl] 3-methylbenzenesulfonate CAS Name: 3-methylbenzenesulfonic acid [3-[2-(4-cyano-3-hydroxyphenyl)ethoxy]-5-methylphenyl] ester IUPAC Name: [3-[2-(4-cyano-3-hydroxyphenyl)ethoxy]-5-methylphenyl] 3-methylbenzenesulfonate Traditional Name: 3-methylbenzenesulfonic acid [3-[2-(4-cyano-3-hydroxy-phenyl)ethoxy]-5-methyl-phenyl] ester Formula: C23H21NO5S MolecularWeight: 423.48154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)S(=O)(=O)OC2=CC(=CC(=C2)OCCC3=CC(=C(C=C3)C#N)O)C

Isomeric SMILES

CC1=CC(=CC=C1)S(=O)(=O)OC2=CC(=CC(=C2)OCCC3=CC(=C(C=C3)C#N)O)C

InChI

InChI=1S/C23H21NO5S/c1-16-4-3-5-22(12-16)30(26,27)29-21-11-17(2)10-20(14-21)28-9-8-18-6-7-19(15-24)23(25)13-18/h3-7,10-14,25H,8-9H2,1-2H3