ethyl 3,6,9,12,15-pentaoxaoctadec-17-yn-1-yl fluorophosphonate

• ChemBase ID: 176324
• Molecular Formular: C15H28FO8P
• Molecular Mass: 386.3501842
• Monoisotopic Mass: 386.15058271
• SMILES: O(P(=O)(OCCOCCOCCOCCOCCOCC#C)F)CC
• Canonical SMILES: CCOP(=O)(OCCOCCOCCOCCOCCOCC#C)F
• InChI: InChI=1S/C15H28FO8P/c1-3-5-18-6-7-19-8-9-20-10-11-21-12-13-22-14-15-24-25(16,17)23-4-2/h1H,4-15H2,2H3
• InChIKey: MIVQFFDANPNUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6,9,12,15-pentaoxaoctadec-17-yn-1-yl fluorophosphonate
• IUPAC Traditional name: ethyl 3,6,9,12,15-pentaoxaoctadec-17-yn-1-yl fluorophosphonate
• Synonyms: [2-[2-[2-(2-Propyn-1-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl Phosphonofluoridic Acid Ethyl Ester; 3,6,9,12,15-Pentaoxaoctadec-17-yn-1-yl Phosphonofluoridic Acid Ethyl Ester

Database IDs

• PubChem SID: 164232234
• PubChem CID: 46782698

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.56363815
• LogD (pH = 7.4): 0.56363815
• Log P: 0.56363815
• Molar Refractivity: 90.0995 cm^3
• Polarizability: 35.409794 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P273900

An intermediate used in the synthesis of fluorescent probes for optical imaging to detect amyloid plaques present in the patients with Alzheimer’s disease (AD).