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

Systemtic Name: sodium [(2R,3R,4R,5S)-3,5-disulfooxy-2-(sulfooxymethyl)oxan-4-yl] benzoate Openeye Name: sodium [(2R,3R,4R,5S)-3,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-4-yl] benzoate CAS Name: sodium benzoic acid [(2R,3R,4R,5S)-3,5-disulfooxy-2-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: sodium [(2R,3R,4R,5S)-3,5-disulfooxy-2-(sulfooxymethyl)oxan-4-yl] benzoate Traditional Name: sodium benzoic acid [(2R,3R,4R,5S)-3,5-disulfoxy-2-(sulfoxymethyl)tetrahydropyran-4-yl] ester Formula: C13H16NaO15S3+ MolecularWeight: 531.44191

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2)OS(=O)(=O)O.[Na+]

Isomeric SMILES

C1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2)OS(=O)(=O)O.[Na+]

InChI

InChI=1S/C13H16O15S3.Na/c14-13(8-4-2-1-3-5-8)26-11-10(27-30(18,19)20)6-24-9(7-25-29(15,16)17)12(11)28-31(21,22)23;/h1-5,9-12H,6-7H2,(H,15,16,17)(H,18,19,20)(H,21,22,23);/q;+1/t9-,10+,11-,12-;/m1./s1