[3,4,5-tris-(4-methylphenyl)sulfonyloxy-1,7-bis(oxidanyl)-6-oxidanylidene-heptan-2-yl] 4-methylbenzenesulfonate

Systemtic Name: [3,4,5-tris-(4-methylphenyl)sulfonyloxy-1,7-bis(oxidanyl)-6-oxidanylidene-heptan-2-yl] 4-methylbenzenesulfonate Openeye Name: [6-hydroxy-1-(hydroxymethyl)-5-oxo-2,3,4-tris(p-tolylsulfonyloxy)hexyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1,7-dihydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxy-6-oxoheptan-2-yl] ester IUPAC Name: [1,7-dihydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxy-6-oxoheptan-2-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (6-hydroxy-5-keto-1-methylol-2,3,4-tritosyloxy-hexyl) ester Formula: C35H38O15S4 MolecularWeight: 826.92722

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(CO)C(C(C(C(=O)CO)OS(=O)(=O)C2=CC=C(C=C2)C)OS(=O)(=O)C3=CC=C(C=C3)C)OS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(CO)C(C(C(C(=O)CO)OS(=O)(=O)C2=CC=C(C=C2)C)OS(=O)(=O)C3=CC=C(C=C3)C)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C35H38O15S4/c1-23-5-13-27(14-6-23)51(39,40)47-32(22-37)34(49-53(43,44)29-17-9-25(3)10-18-29)35(50-54(45,46)30-19-11-26(4)12-20-30)33(31(38)21-36)48-52(41,42)28-15-7-24(2)8-16-28/h5-20,32-37H,21-22H2,1-4H3