[(2S)-2-(hydroxymethyl)-6-oxidanylidene-2-phenylmethoxy-heptyl] 4-methylbenzenesulfonate

Systemtic Name: [(2S)-2-(hydroxymethyl)-6-oxidanylidene-2-phenylmethoxy-heptyl] 4-methylbenzenesulfonate Openeye Name: [(2S)-2-benzyloxy-2-(hydroxymethyl)-6-oxo-heptyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S)-2-(hydroxymethyl)-6-oxo-2-phenylmethoxyheptyl] ester IUPAC Name: [(2S)-2-(hydroxymethyl)-6-oxo-2-phenylmethoxyheptyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2S)-2-benzoxy-6-keto-2-methylol-heptyl] ester Formula: C22H28O6S MolecularWeight: 420.51912

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(CCCC(=O)C)(CO)OCC2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@](CCCC(=O)C)(CO)OCC2=CC=CC=C2

InChI

InChI=1S/C22H28O6S/c1-18-10-12-21(13-11-18)29(25,26)28-17-22(16-23,14-6-7-19(2)24)27-15-20-8-4-3-5-9-20/h3-5,8-13,23H,6-7,14-17H2,1-2H3/t22-/m0/s1