3',6'-dihydroxy-5'-mercuriylium-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-4'-ylmercuryylium ditrifluoroacetate

• ChemBase ID: 162433
• Molecular Formular: C24H10F6Hg2O9
• Molecular Mass: 957.5012192
• Monoisotopic Mass: 959.96418722
• SMILES: c1(ccc2c(c1[Hg+])Oc1c(C32c2c(C(=O)O3)cccc2)ccc(c1[Hg+])O)O.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1[Hg+])O)[Hg+])O
• InChI: InChI=1S/C20H10O5.2C2HF3O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*3-2(4,5)1(6)7;;/h1-8,21-22H;2*(H,6,7);;/q;;;2*+1/p-2
• InChIKey: KYKPXIIEBBWLMX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dihydroxy-5'-mercuriylium-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-4'-ylmercuryylium ditrifluoroacetate
• IUPAC Traditional name: 3',6'-dihydroxy-5'-mercuriylium-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-ylmercuryylium ditrifluoroacetate
• Synonyms: [μ-(3',6'-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-4',5'-diyl)]bis(2,2,2-trifluoroacetato-κO)di-mercury; Bis(2,2,2-trifluoroacetato-κO)di-mercury Fluorescein

Database IDs

• CAS Number: 943517-73-5
• PubChem SID: 162256568
• PubChem CID: 71314116

CALCULATED PROPERTIES

• Acid pKa: 6.3639197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.15119
• LogD (pH = 7.4): -0.39577967
• Log P: 1.2085
• Molar Refractivity: 90.0527 cm^3
• Polarizability: 48.281227 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetic Acid
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - B585495

Fluorescein (F485250) derivative, a florescent tracer. Used in the preparation of membrane-permeant biarsenicals for fluorescent labeling of tetracysteine-tagged proteins.

REFERENCES

• Adams, S. et al.: Nature Protocols, 3, 1527 (2008).