[2-methyl-2,5-bis(oxidanyl)-1-oxidanylidene-1-phenyl-hexan-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [2-methyl-2,5-bis(oxidanyl)-1-oxidanylidene-1-phenyl-hexan-3-yl] 4-methylbenzenesulfonate Openeye Name: [3-hydroxy-1-(1-hydroxy-1-methyl-2-oxo-2-phenyl-ethyl)butyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (2,5-dihydroxy-2-methyl-1-oxo-1-phenylhexan-3-yl) ester IUPAC Name: (2,5-dihydroxy-2-methyl-1-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-hydroxy-1-(1-hydroxy-2-keto-1-methyl-2-phenyl-ethyl)butyl] ester Formula: C20H24O6S MolecularWeight: 392.46596

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24O6S/c1-14-9-11-17(12-10-14)27(24,25)26-18(13-15(2)21)20(3,23)19(22)16-7-5-4-6-8-16/h4-12,15,18,21,23H,13H2,1-3H3