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

• ChemBase ID: 127448
• Molecular Formular: C20H12O3
• Molecular Mass: 300.30748
• Monoisotopic Mass: 300.07864424
• SMILES: O=C1OC2(c3ccccc13)c1ccccc1Oc1ccccc21
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1ccccc1Oc1c2cccc1
• InChI: InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H
• InChIKey: FWQHNLCNFPYBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: fluoran
• Synonyms: Fluoran

Database IDs

• CAS Number: 596-24-7
• PubChem SID: 162221769
• PubChem CID: 68994
• CHEBI ID: 37915
• Chemspider ID: 62216
• Wikipedia Title: Fluoran

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4874735
• LogD (pH = 7.4): 4.4874735
• Log P: 4.4874735
• Molar Refractivity: 87.2583 cm^3
• Polarizability: 33.19207 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true