3',6'-dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 127450
• Molecular Formular: C21H11NO5S
• Molecular Mass: 389.38074
• Monoisotopic Mass: 389.03579346
• SMILES: S=C=Nc1cc2c(C(=O)OC32c2ccc(O)cc2Oc2cc(O)ccc32)cc1
• Canonical SMILES: S=C=Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)O)O
• InChI: InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H
• InChIKey: GTQFZXYECNSNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: fluorescein isothiocyanate
• Synonyms: FITC; Fluorescein isothiocyanate

Database IDs

• CAS Number: 27072-45-3
• PubChem SID: 162221771
• PubChem CID: 2762652; 18730
• CHEBI ID: 37928
• Chemspider ID: 2043359
• MeSH Name: Fluorescein-5-isothiocyanate
• Wikipedia Title: Fluorescein_isothiocyanate

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 4.901907
• LogD (pH = 7.4): 4.881711
• Log P: 4.9021683
• Molar Refractivity: 108.283 cm^3
• Polarizability: 40.097576 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.719012
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 359.5 °C
• Density: 1.542 g/mL