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

Systemtic Name: sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-oxan-3-yl] benzoate Openeye Name: sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-tetrahydropyran-3-yl] benzoate CAS Name: sodium benzoic acid [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-3-oxanyl] ester IUPAC Name: sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] benzoate Traditional Name: sodium benzoic acid [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfoxy-tetrahydropyran-3-yl] ester Formula: C14H18NaO12S2+ MolecularWeight: 465.40529

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2.[Na+]

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2.[Na+]

InChI

InChI=1S/C14H18O12S2.Na/c1-8-10(24-13(15)9-6-4-3-5-7-9)11(25-27(16,17)18)12(14(22-2)23-8)26-28(19,20)21;/h3-8,10-12,14H,1-2H3,(H,16,17,18)(H,19,20,21);/q;+1/t8-,10-,11+,12+,14+;/m0./s1