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

Systemtic Name: sodium [(2S,3S,4R,5R,6S)-2-methyl-6-(phenylcarbonyloxy)-4,5-disulfooxy-oxan-3-yl] benzoate Openeye Name: sodium [(2S,3S,4R,5R,6S)-6-benzoyloxy-2-methyl-4,5-disulfooxy-tetrahydropyran-3-yl] benzoate CAS Name: sodium benzoic acid [(2S,3S,4R,5R,6S)-6-benzoyloxy-2-methyl-4,5-disulfooxy-3-oxanyl] ester IUPAC Name: sodium [(2S,3S,4R,5R,6S)-6-benzoyloxy-2-methyl-4,5-disulfooxyoxan-3-yl] benzoate Traditional Name: sodium benzoic acid [(2S,3S,4R,5R,6S)-6-benzoyloxy-2-methyl-4,5-disulfoxy-tetrahydropyran-3-yl] ester Formula: C20H20NaO13S2+ MolecularWeight: 555.48477

Click to see the large picture

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(=O)C3=CC=CC=C3.[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(=O)C3=CC=CC=C3.[Na+]

InChI

InChI=1S/C20H20O13S2.Na/c1-12-15(30-18(21)13-8-4-2-5-9-13)16(32-34(23,24)25)17(33-35(26,27)28)20(29-12)31-19(22)14-10-6-3-7-11-14;/h2-12,15-17,20H,1H3,(H,23,24,25)(H,26,27,28);/q;+1/t12-,15-,16+,17+,20-;/m0./s1