[(2S)-2-oxidanyl-3-[2-(3-phenylpropanoyl)phenoxy]propyl] 4-methylbenzenesulfonate

Systemtic Name: [(2S)-2-oxidanyl-3-[2-(3-phenylpropanoyl)phenoxy]propyl] 4-methylbenzenesulfonate Openeye Name: [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2S)-2-hydroxy-3-[2-(1-oxo-3-phenylpropyl)phenoxy]propyl] ester IUPAC Name: [(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2S)-3-(2-hydrocinnamoylphenoxy)-2-hydroxy-propyl] ester Formula: C25H26O6S MolecularWeight: 454.53534

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(COC2=CC=CC=C2C(=O)CCC3=CC=CC=C3)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](COC2=CC=CC=C2C(=O)CCC3=CC=CC=C3)O

InChI

InChI=1S/C25H26O6S/c1-19-11-14-22(15-12-19)32(28,29)31-18-21(26)17-30-25-10-6-5-9-23(25)24(27)16-13-20-7-3-2-4-8-20/h2-12,14-15,21,26H,13,16-18H2,1H3/t21-/m0/s1