4-[(Carboxymethyl)Sulfanyl]-2-(2,7-Difluoro-6-Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-3,5,6-Trifluorobenzoic Acid

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Formula C22H9F5O7S
IUPAC Name 4-(carboxymethylsulfanyl)-2-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)-3,5,6-trifluoro-benzoic acid
Molecular Mass 512.360 g·mol−1
Heat of Formation -1763.9 ± 16.7 kJ·mol−1
Dipole Moment 6.03 ± 1.08 D
Volume 490.93 Å 3
Surface Area 391.51 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -2.24 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(carboxymethylsulfanyl)-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3,5,6-trifluorobenzoic acid
  • 4-(carboxymethylthio)-2-(2,7-difluoro-3-hydroxy-6-keto-xanthen-9-yl)-3,5,6-trifluoro-benzoic acid
  • 4-(carboxymethylthio)-2-(2,7-difluoro-3-hydroxy-6-oxo-9-xanthenyl)-3,5,6-trifluorobenzoic acid
InChIKey AWZJFZMWSUBJAJ-UHFFFAOYSA-N
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