6'-(acetyloxy)-4,5,6,7-tetrafluoro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

• ChemBase ID: 158572
• Molecular Formular: C24H12F4O7
• Molecular Mass: 488.3414928
• Monoisotopic Mass: 488.0519156
• SMILES: CC(=O)Oc1ccc2c(c1)Oc1cc(ccc1C12c2c(c(c(c(c2F)F)F)F)C(=O)O1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(F)c(F)c(c2F)F)ccc(c1)OC(=O)C
• InChI: InChI=1S/C24H12F4O7/c1-9(29)32-11-3-5-13-15(7-11)34-16-8-12(33-10(2)30)4-6-14(16)24(13)18-17(23(31)35-24)19(25)21(27)22(28)20(18)26/h3-8H,1-2H3
• InChIKey: WSBXKQXTMWKYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-(acetyloxy)-4,5,6,7-tetrafluoro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: 6'-(acetyloxy)-4,5,6,7-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: 3,4,5,6-Tetrafluorofluorescein diacetate

Database IDs

• CAS Number: 185318-75-6
• MDL Number: MFCD01311871
• PubChem SID: 162252708; 24871653
• PubChem CID: 3926573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2728033
• LogD (pH = 7.4): 4.2728033
• Log P: 4.2728033
• Molar Refractivity: 110.3887 cm^3
• Polarizability: 41.177692 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C24H12F4O7

DETAILS

Sigma Aldrich - 479837

Packaging
500 mg in glass bottle