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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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