Diflunisal glucuronide ester
(2S,3S,4S,5R,6S)-6-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Diflunisal acyl glucuronide|Diflunisal glucuronide ester|Diflunisal acyl-I2-D-glucuronide|Diflunisal Acyl-beta-D-glucuronide|(2S,3S,4S,5R,6S)-6-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid|1-(2',4'-Difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylate) beta-D-glucopyranuronic acid|1-O-(2',4'-Difluoro-4-hydroxy[1,1'-biphenyl]-3-carbonyl)-beta-D-glucopyranuronic acid|3-[(beta-D-Glucopyranuronosyloxy)carbonyl]-4-hydroxy-2 ,4 -difluoro-1,1 -biphenyl|beta-D-Glucopyranuronic acid, 1-(2',4'-difluoro-4-hydroxy(1,1'-biphenyl)-3-carboxylate)|beta-D-Glucopyranuronic acid, 1-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylate)|(2S,3S,4S,5R,6S)-6-[5-(2,4-difluorophenyl)-2-hydroxy-benzoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid|(2S,3S,4S,5R,6S)-6-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylicacid|(2S,3S,4S,5R,6S)-6-{2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
| Molecular Formula | C19H16F2O9 |
|---|---|
| Molecular Weight | 426.07623 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 154.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 5 |
| Exact Mass | 426.07623 |
| Monoisotopic Mass | 426.07623 |
| Heavy Atoms | 30 |
| Complexity | 635.0 |
Chemical Identifiers
| CAS Number | 58446-30-3 |
|---|---|
| SMILES | C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O |
| InChIKey | HDNSISKAKJZJPR-NAHJCDBISA-N |
Product Overview
Diflunisal glucuronide ester (CAS 58446-30-3), with molecular formula C19H16F2O9 and molecular weight 426.07623 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.