[1,1,7,7-tetradeuterio-7-(4-methylphenyl)sulfonyloxy-heptyl] 4-methylbenzenesulfonate

Systemtic Name: [1,1,7,7-tetradeuterio-7-(4-methylphenyl)sulfonyloxy-heptyl] 4-methylbenzenesulfonate Openeye Name: [1,1,7,7-tetradeuterio-7-(p-tolylsulfonyloxy)heptyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1,1,7,7-tetradeuterio-7-(4-methylphenyl)sulfonyloxyheptyl] ester IUPAC Name: [1,1,7,7-tetradeuterio-7-(4-methylphenyl)sulfonyloxyheptyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (1,1,7,7-tetradeuterio-7-tosyloxy-heptyl) ester Formula: C21H28O6S2 MolecularWeight: 444.598067

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCCOS(=O)(=O)C2=CC=C(C=C2)C

Isomeric SMILES

[2H]C([2H])(CCCCCC([2H])([2H])OS(=O)(=O)C1=CC=C(C=C1)C)OS(=O)(=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C21H28O6S2/c1-18-8-12-20(13-9-18)28(22,23)26-16-6-4-3-5-7-17-27-29(24,25)21-14-10-19(2)11-15-21/h8-15H,3-7,16-17H2,1-2H3/i16D2,17D2