3-Carboxy-2',4'-Difluoro-4-Biphenylyl β-D-Glucopyranosiduronic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C19H16F2O9
IUPAC Name (2s,3s,4s,5r,6s)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 426.322 g·mol−1
Heat of Formation -1798.9 ± 16.7 kJ·mol−1
Dipole Moment 2.54 ± 1.08 D
Volume 448.3 Å 3
Surface Area 374.3 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  • beta-d-glucopyranosiduronic acid, 3-carboxy-2',4'-difluoro(1,1'-biphenyl)-4-yl
  • beta-d-glucopyranosiduronic acid, 3-carboxy-2',4'-difluoro(1,1'-biphenyl)-4-yl, stereoisomer
  • diflunisal glucuronide ether
  • diflunisal phenolic glucuronide
CAS Number(s)
  • 58446-29-0
InChIKey RBZXVQOCMCPTHC-KSPMYQCISA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O F