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

• ChemBase ID: 111439
• Molecular Formular: C20H4Br4Cl4O5
• Molecular Mass: 785.67076
• Monoisotopic Mass: 779.55463195
• SMILES: Oc1c(Br)cc2c(Oc3c(cc(Br)c(O)c3Br)C32OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c32)c1Br
• Canonical SMILES: Oc1c(Br)cc2c(c1Br)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1Br)O)Br
• InChI: InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H
• InChIKey: ZYIBVBKZZZDFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: TETRACHLOROTETRABROMOFLUORESCEIN

Database IDs

• CAS Number: 2134-15-8
• PubChem SID: 162096615
• PubChem CID: 83511

CALCULATED PROPERTIES

• Acid pKa: 6.002404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 9.245824
• LogD (pH = 7.4): 7.197348
• Log P: 9.371532
• Molar Refractivity: 140.9305 cm^3
• Polarizability: 54.53057 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219181

MP Biomedicals Rare Chemical collection