[(8S,9S)-8-oxidanylicos-5-yn-9-yl] 4-methylbenzenesulfonate

Systemtic Name: [(8S,9S)-8-oxidanylicos-5-yn-9-yl] 4-methylbenzenesulfonate Openeye Name: [(1S)-1-[(1S)-1-hydroxyoct-3-ynyl]dodecyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(8S,9S)-8-hydroxyeicos-5-yn-9-yl] ester IUPAC Name: [(8S,9S)-8-hydroxyicos-5-yn-9-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S)-2-hydroxy-1-undecyl-non-4-ynyl] ester Formula: C27H44O4S MolecularWeight: 464.70086

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(C(CC#CCCCC)O)OS(=O)(=O)C1=CC=C(C=C1)C

Isomeric SMILES

CCCCCCCCCCC[C@@H]([C@H](CC#CCCCC)O)OS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C27H44O4S/c1-4-6-8-10-11-12-13-15-17-19-27(26(28)18-16-14-9-7-5-2)31-32(29,30)25-22-20-24(3)21-23-25/h20-23,26-28H,4-13,15,17-19H2,1-3H3/t26-,27-/m0/s1