[(1R)-1-[(2R)-7-oxidanylideneoxepan-2-yl]dodecyl] 4-methylbenzenesulfonate

Systemtic Name: [(1R)-1-[(2R)-7-oxidanylideneoxepan-2-yl]dodecyl] 4-methylbenzenesulfonate Openeye Name: [(1R)-1-[(2R)-7-oxooxepan-2-yl]dodecyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1R)-1-[(2R)-7-oxo-2-oxepanyl]dodecyl] ester IUPAC Name: [(1R)-1-[(2R)-7-oxooxepan-2-yl]dodecyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1R)-1-[(2R)-7-ketooxepan-2-yl]dodecyl] ester Formula: C25H40O5S MolecularWeight: 452.6471

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(C1CCCCC(=O)O1)OS(=O)(=O)C2=CC=C(C=C2)C

Isomeric SMILES

CCCCCCCCCCC[C@H]([C@H]1CCCCC(=O)O1)OS(=O)(=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C25H40O5S/c1-3-4-5-6-7-8-9-10-11-15-24(23-14-12-13-16-25(26)29-23)30-31(27,28)22-19-17-21(2)18-20-22/h17-20,23-24H,3-16H2,1-2H3/t23-,24-/m1/s1