(2S,5R,6R)-6-Iodo-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Formula C8H10INO3S
IUPAC Name (2s,5r,6r)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 327.139 g·mol−1
Heat of Formation -370.0 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 265.39 Å 3
Surface Area 231.23 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-iodo-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-iodo-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6beta))-
  • 6-beta-iodopenicillanic acid
  • 6-iodopenicillanic acid
  • 6beta-iodopenicillanate
  • uk-38,006
  • uk-38006
CAS Number(s)
  • 74772-32-0
InChIKey XWDSFLSFDJZQTM-ALEPSDHESA-N
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