(2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-{[(Trifluoromethyl)Sulfonyl]Amino}-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid 4,4-Dioxide

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Properties Simple | Detailed

Formula C9H11F3N2O7S2
IUPAC Name (2s,5r,6r)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 380.318 g·mol−1
Heat of Formation -1680.7 ± 16.7 kJ·mol−1
Dipole Moment 5.87 ± 1.08 D
Volume 360.31 Å 3
Surface Area 295.12 Å 2
HOMO Energy -10.35 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-4,4,7-triketo-3,3-dimethyl-6-(triflylamino)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((trifluoromethyl)sulfonyl)amino)-, 4,4-dioxide, (2s-(2alpha,5alpha,6beta))-
  • 6-beta-(trifluoromethane sulfonyl)amido-penicillanic acid sulfone
  • 6-beta-(trifluoromethanesulfonyl)amido-penicillanic acid sulfone
  • tfmsapas
CAS Number(s)
  • 83053-95-6
InChIKey MKYKOVWZXOFQAA-ALEPSDHESA-N
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