2,3-Dihydroxy-4-[(7-Hydroxy-6-Oxo-2,6-Dihydro-1-Isoquinolinyl)Methyl]Benzenesulfonic Acid

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Properties Simple | Detailed

Formula C16H13NO7S
IUPAC Name 2,3-dihydroxy-4-[(7-hydroxy-6-oxo-3,4,5,8-tetrahydro-2h-isoquinoline-1,3,4,4a,5,7,8,8a-octaid-1-yl)methyl]cyclohexanesulfonic acid
Molecular Mass 363.342 g·mol−1
Heat of Formation -994.2 ± 16.7 kJ·mol−1
Dipole Moment 8.42 ± 1.08 D
Volume 369.54 Å 3
Surface Area 327.41 Å 2
HOMO Energy -8.15 ± 0.55 eV
LUMO Energy -1.65 ± eV
Point Group Symmetry C1
Synonyms
  • 2,3-dihydroxy-4-[(7-hydroxy-6-keto-2h-isoquinolin-1-yl)methyl]benzenesulfonic acid
  • 2,3-dihydroxy-4-[(7-hydroxy-6-oxo-2h-isoquinolin-1-yl)methyl]benzenesulfonic acid
  • benzenesulfonic acid, ((6,7-dihydroxy-1-isoquinolinyl)methyl)dihydroxy-
  • papaveroline sulfonic acid
CAS Number(s)
  • 66719-09-3
InChIKey RXMFFWZVARWSQT-UHFFFAOYSA-N
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