[(3S,4S)-3,4-bis(cyanomethyl)-6-(4-methylphenyl)sulfonyloxy-hexyl] 4-methylbenzenesulfonate

Systemtic Name: [(3S,4S)-3,4-bis(cyanomethyl)-6-(4-methylphenyl)sulfonyloxy-hexyl] 4-methylbenzenesulfonate Openeye Name: [(3S,4S)-3,4-bis(cyanomethyl)-6-(p-tolylsulfonyloxy)hexyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,4S)-3,4-bis(cyanomethyl)-6-(4-methylphenyl)sulfonyloxyhexyl] ester IUPAC Name: [(3S,4S)-3,4-bis(cyanomethyl)-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3S,4S)-3,4-bis(cyanomethyl)-6-tosyloxy-hexyl] ester Formula: C24H28N2O6S2 MolecularWeight: 504.61892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC(CC#N)C(CCOS(=O)(=O)C2=CC=C(C=C2)C)CC#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC[C@H](CC#N)[C@H](CCOS(=O)(=O)C2=CC=C(C=C2)C)CC#N

InChI

InChI=1S/C24H28N2O6S2/c1-19-3-7-23(8-4-19)33(27,28)31-17-13-21(11-15-25)22(12-16-26)14-18-32-34(29,30)24-9-5-20(2)6-10-24/h3-10,21-22H,11-14,17-18H2,1-2H3/t21-,22-/m0/s1