[cyano-[3-(phenylcarbonyl)phenyl]methyl] 4-methylbenzenesulfonate

Systemtic Name: [cyano-[3-(phenylcarbonyl)phenyl]methyl] 4-methylbenzenesulfonate Openeye Name: [(3-benzoylphenyl)-cyano-methyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3-benzoylphenyl)-cyanomethyl] ester IUPAC Name: [(3-benzoylphenyl)-cyanomethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3-benzoylphenyl)-cyano-methyl] ester Formula: C22H17NO4S MolecularWeight: 391.43968

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H17NO4S/c1-16-10-12-20(13-11-16)28(25,26)27-21(15-23)18-8-5-9-19(14-18)22(24)17-6-3-2-4-7-17/h2-14,21H,1H3