{(1S)-6,8-Difluoro-9-[4-(Methylsulfonyl)Benzyl]-2,3,4,9-Tetrahydro-1H-Carbazol-1-Yl}Acetic Acid

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Formula C22H21F2NO4S
IUPAC Name 2-[(1s)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-9-ium-9a-ylium-1-yl]acetic acid
Molecular Mass 433.468 g·mol−1
Heat of Formation -920.2 ± 16.7 kJ·mol−1
Dipole Moment 7.70 ± 1.08 D
Volume 478.43 Å 3
Surface Area 387.45 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(1s)-6,8-difluoro-9-(4-mesylbenzyl)-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
  • 2-[(1s)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
  • 2-[(1s)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]ethanoic acid
  • tocris-1949
InChIKey GMJWAIMJHBTYPD-AWEZNQCLSA-N
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