[(6S,7S)-6-oxidanyltetradeca-1,3-diyn-7-yl] 4-methylbenzenesulfonate

Systemtic Name: [(6S,7S)-6-oxidanyltetradeca-1,3-diyn-7-yl] 4-methylbenzenesulfonate Openeye Name: [(1S)-1-[(1S)-1-hydroxyhexa-3,5-diynyl]octyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(6S,7S)-6-hydroxytetradeca-1,3-diyn-7-yl] ester IUPAC Name: [(6S,7S)-6-hydroxytetradeca-1,3-diyn-7-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S)-1-heptyl-2-hydroxy-hepta-4,6-diynyl] ester Formula: C21H28O4S MolecularWeight: 376.50962

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(C(CC#CC#C)O)OS(=O)(=O)C1=CC=C(C=C1)C

Isomeric SMILES

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

InChI

InChI=1S/C21H28O4S/c1-4-6-8-9-11-13-21(20(22)12-10-7-5-2)25-26(23,24)19-16-14-18(3)15-17-19/h2,14-17,20-22H,4,6,8-9,11-13H2,1,3H3/t20-,21-/m0/s1