S-(2-{2-[(3',6'-Dihydroxy-3-Oxo-3H-Spiro[2-Benzofuran-1,9'-Xanthen]-6-Yl)Carbonyl]Hydrazino}-2-Oxoethyl) Dihydrogen Phosphorothioate

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Properties Simple | Detailed

Formula C23H17N2O10PS
IUPAC Name [2-[2-(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-carbonyl)hydrazino]-2-oxo-ethyl]sulfanylphosphonic acid
Molecular Mass 544.427 g·mol−1
Heat of Formation -1554.9 ± 16.7 kJ·mol−1
Dipole Moment 3.86 ± 1.08 D
Volume 562.47 Å 3
Surface Area 470.52 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
Synonyms
  • 3',6'-dihydroxy-3-oxo-spiro(isobenzofuran-1(3h),9'-9h-xanthene)-6-carboxylic acid 2-((phosphonothio)acetyl)hydrazide
  • [2-[2-(3',6'-dihydroxy-1-oxo-spiro[2-benzofuran-3,9'-xanthene]-5-yl)carbonylhydrazinyl]-2-oxo-ethyl]sulfanylphosphonic acid
  • [2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid
  • [2-[n'-(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-carbonyl)hydrazino]-2-oxo-ethyl]sulfanylphosphonic acid
  • [[2-[n'-(3',6'-dihydroxy-1-keto-spiro[isobenzofuran-3,9'-xanthene]-5-carbonyl)hydrazino]-2-keto-ethyl]thio]phosphonic acid
  • [[2-[n'-[(3',6'-dihydroxy-1-oxo-5-spiro[isobenzofuran-3,9'-xanthene]yl)-oxomethyl]hydrazino]-2-oxoethyl]thio]phosphonic acid
  • doixc-pth
  • spiro(isobenzofuran-1(3h),9'-(9h)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-, 2-((phosphonothio)acetyl)hydrazide
CAS Number(s)
  • 151890-75-4
InChIKey AMSVFQUFOJVEHE-UHFFFAOYSA-N
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