[(9S,10S)-1-(oxan-2-yloxy)-9-oxidanyl-henicosa-3,6-diyn-10-yl] 4-methylbenzenesulfonate

Systemtic Name: [(9S,10S)-1-(oxan-2-yloxy)-9-oxidanyl-henicosa-3,6-diyn-10-yl] 4-methylbenzenesulfonate Openeye Name: [(1S)-1-[(1S)-1-hydroxy-9-tetrahydropyran-2-yloxy-nona-3,6-diynyl]dodecyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(9S,10S)-9-hydroxy-1-(2-oxanyloxy)heneicosa-3,6-diyn-10-yl] ester IUPAC Name: [(9S,10S)-9-hydroxy-1-(oxan-2-yloxy)henicosa-3,6-diyn-10-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S)-2-hydroxy-10-tetrahydropyran-2-yloxy-1-undecyl-deca-4,7-diynyl] ester Formula: C33H50O6S MolecularWeight: 574.8115

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(C(CC#CCC#CCCOC1CCCCO1)O)OS(=O)(=O)C2=CC=C(C=C2)C

Isomeric SMILES

CCCCCCCCCCC[C@@H]([C@H](CC#CCC#CCCOC1CCCCO1)O)OS(=O)(=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C33H50O6S/c1-3-4-5-6-7-8-9-13-16-21-32(39-40(35,36)30-25-23-29(2)24-26-30)31(34)20-15-12-10-11-14-18-27-37-33-22-17-19-28-38-33/h23-26,31-34H,3-10,13,16-22,27-28H2,1-2H3/t31-,32-,33?/m0/s1