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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28O4S/c1-4-6-8-9-11-12-20(22)21(13-10-7-5-2)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