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

• ChemBase ID: 154153
• Molecular Formular: C25H15NO7S
• Molecular Mass: 473.4541
• Monoisotopic Mass: 473.05692283
• SMILES: CC(=O)Oc1ccc2c(c1)Oc1cc(ccc1C12c2cc(ccc2C(=O)O1)N=C=S)OC(=O)C
• Canonical SMILES: S=C=Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H15NO7S/c1-13(27)30-16-4-7-19-22(10-16)32-23-11-17(31-14(2)28)5-8-20(23)25(19)21-9-15(26-12-34)3-6-18(21)24(29)33-25/h3-11H,1-2H3
• InChIKey: ZMGWMLCTFALXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-(acetyloxy)-6-isothiocyanato-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: 6'-(acetyloxy)-6-isothiocyanato-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: Diacetyl-6-FITC; Fluorescein-6-isothiocyanate diacetate; Fluorescein diacetate 6-isothiocyanate

Database IDs

• MDL Number: MFCD08276996
• PubChem SID: 24862427; 162248292
• PubChem CID: 16212334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.72382
• LogD (pH = 7.4): 4.7238207
• Log P: 4.7238207
• Molar Refractivity: 126.586 cm^3
• Polarizability: 47.768288 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 496 nm; λem 517 nm in 0.1 M Tris pH 8.0, esterase

Safety Information

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

Product Information

• Purity: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C25H15NO7S