1-O-[(2',4'-Difluoro-4-Hydroxy-3-Biphenylyl)Carbonyl]-β-D-Glucopyranuronic Acid

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Formula C19H16F2O9
IUPAC Name (2s,3s,4s,5r,6s)-6-[5-(2,4-difluorophenyl)-2-hydroxy-benzoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 426.322 g·mol−1
Heat of Formation -1796.6 ± 16.7 kJ·mol−1
Dipole Moment 0.78 ± 1.08 D
Volume 443.98 Å 3
Surface Area 392.76 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy -0.77 ± eV
Point Group Symmetry C1
Synonyms
  • (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-hydroxy-phenyl]carbonyloxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-oxomethoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • beta-d-glucopyranuronic acid, 1-(2',4'-difluoro-4-hydroxy(1,1'-biphenyl)-3-carboxylate)
  • diflunisal acyl glucuronide
  • diflunisal glucuronide ester
CAS Number(s)
  • 58446-30-3
InChIKey HDNSISKAKJZJPR-NAHJCDBISA-N
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