Valdecoxib

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Properties Simple | Detailed

Formula C16H14N2O3S
IUPAC Name 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide
Molecular Mass 314.359 g·mol−1
Heat of Formation -85.4 ± 16.7 kJ·mol−1
Dipole Moment 1.27 ± 1.08 D
Volume 362.9 Å 3
Surface Area 307.83 Å 2
HOMO Energy -9.99 ± 0.55 eV
LUMO Energy 2.36 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
  • 4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide
  • 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
  • 4-(methyl-3-phenyl-isoxazol-4-yl)-benzenesulfonamide
  • benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)-
  • benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)- (9ci)
  • bextra
  • cox
  • d02709
  • ks-1127
  • kudeq
  • ls-173713
  • sc 65872
  • sc-65872
  • valdecoxib (usan)
  • valdyn
  • ym-974
CAS Number(s)
  • 181695-72-7
InChIKey LNPDTQAFDNKSHK-UHFFFAOYSA-N
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