3',6'-dihydroxy-4',5',7'-triiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 111468
• Molecular Formular: C20H9I3O5
• Molecular Mass: 709.99587
• Monoisotopic Mass: 709.75841739
• SMILES: Oc1c(I)c2c(cc1)C1(OC(=O)c3c1cccc3)c1c(O2)c(I)c(O)c(I)c1
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2cc(I)c(c1I)O)I)O
• InChI: InChI=1S/C20H9I3O5/c21-12-7-11-18(15(23)16(12)25)27-17-10(5-6-13(24)14(17)22)20(11)9-4-2-1-3-8(9)19(26)28-20/h1-7,24-25H
• InChIKey: DVUKITFDPOSWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dihydroxy-4',5',7'-triiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 3',6'-dihydroxy-4',5',7'-triiodospiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: TRIIODOFLUORESCEIN

Database IDs

• PubChem SID: 162106521
• PubChem CID: 12073416

CALCULATED PROPERTIES

• Acid pKa: 6.766989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.6444125
• LogD (pH = 7.4): 5.866667
• Log P: 6.6671762
• Molar Refractivity: 131.3076 cm^3
• Polarizability: 50.41035 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219343

MP Biomedicals Rare Chemical collection