[(9S,10S)-9-oxidanylhenicosa-3,6-diyn-10-yl] 4-methylbenzenesulfonate

Systemtic Name: [(9S,10S)-9-oxidanylhenicosa-3,6-diyn-10-yl] 4-methylbenzenesulfonate Openeye Name: [(1S)-1-[(1S)-1-hydroxynona-3,6-diynyl]dodecyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(9S,10S)-9-hydroxyheneicosa-3,6-diyn-10-yl] ester IUPAC Name: [(9S,10S)-9-hydroxyhenicosa-3,6-diyn-10-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S)-2-hydroxy-1-undecyl-deca-4,7-diynyl] ester Formula: C28H42O4S MolecularWeight: 474.69568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H42O4S/c1-4-6-8-10-12-13-14-16-18-20-28(27(29)19-17-15-11-9-7-5-2)32-33(30,31)26-23-21-25(3)22-24-26/h21-24,27-29H,4-6,8,10-14,16,18-20H2,1-3H3/t27-,28-/m0/s1