3H-xanthen-3-one

• ChemBase ID: 127458
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: O=c1ccc2cc3c(oc2c1)cccc3
• Canonical SMILES: O=c1ccc2c(c1)oc1c(c2)cccc1
• InChI: InChI=1S/C13H8O2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H
• InChIKey: FRIPRWYKBIOZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-xanthen-3-one
• IUPAC Traditional name: fluorone
• Synonyms: 3-Isoxanthone; 3-Oxo-3H-xanthene; Fluorone

Database IDs

• CAS Number: 494-41-7
• PubChem SID: 162221777
• PubChem CID: 11333049
• Chemspider ID: 9507995
• Wikipedia Title: Fluorone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.22578
• LogD (pH = 7.4): 2.22578
• Log P: 2.22578
• Molar Refractivity: 60.6228 cm^3
• Polarizability: 21.8602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true