[(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-disulfooxy-oxan-3-yl] benzoate

Systemtic Name: [(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-disulfooxy-oxan-3-yl] benzoate Openeye Name: [(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-disulfooxy-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3S,4R,5R,6S)-2-methyl-6-(methylthio)-4,5-disulfooxy-3-oxanyl] ester IUPAC Name: [(2S,3S,4R,5R,6S)-2-methyl-6-methylsulfanyl-4,5-disulfooxyoxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3S,4R,5R,6S)-2-methyl-6-(methylthio)-4,5-disulfoxy-tetrahydropyran-3-yl] ester Formula: C14H18O11S3 MolecularWeight: 458.48112

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)SC)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)SC)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H18O11S3/c1-8-10(23-13(15)9-6-4-3-5-7-9)11(24-27(16,17)18)12(14(22-8)26-2)25-28(19,20)21/h3-8,10-12,14H,1-2H3,(H,16,17,18)(H,19,20,21)/t8-,10-,11+,12+,14-/m0/s1