sodium [(2R,3R,4R,5S)-4-(3-phenoxypropoxy)-3,5-disulfooxy-oxan-2-yl]methyl hydrogen sulfate

Systemtic Name: sodium [(2R,3R,4R,5S)-4-(3-phenoxypropoxy)-3,5-disulfooxy-oxan-2-yl]methyl hydrogen sulfate Openeye Name: sodium [(2R,3R,4R,5S)-4-(3-phenoxypropoxy)-3,5-disulfooxy-tetrahydropyran-2-yl]methyl hydrogen sulfate CAS Name: sodium sulfuric acid [(2R,3R,4R,5S)-4-(3-phenoxypropoxy)-3,5-disulfooxy-2-oxanyl]methyl ester IUPAC Name: sodium [(2R,3R,4R,5S)-4-(3-phenoxypropoxy)-3,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate Traditional Name: sodium sulfuric acid [(2R,3R,4R,5S)-4-(3-phenoxypropoxy)-3,5-disulfoxy-tetrahydropyran-2-yl]methyl ester Formula: C15H22NaO15S3+ MolecularWeight: 561.51095

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OCCCOC2=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)OCCCOC2=CC=CC=C2)OS(=O)(=O)O.[Na+]

InChI

InChI=1S/C15H22O15S3.Na/c16-31(17,18)28-10-12-15(30-33(22,23)24)14(13(9-27-12)29-32(19,20)21)26-8-4-7-25-11-5-2-1-3-6-11;/h1-3,5-6,12-15H,4,7-10H2,(H,16,17,18)(H,19,20,21)(H,22,23,24);/q;+1/t12-,13+,14-,15-;/m1./s1