6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid

• ChemBase ID: 280878
• Molecular Formular: C8H6F4O5
• Molecular Mass: 258.1238528
• Monoisotopic Mass: 258.01513617
• SMILES: C12C(C(C1(F)F)(F)F)C(OC2C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1OC(C2C1C(C2(F)F)(F)F)C(=O)O
• InChI: InChI=1S/C8H6F4O5/c9-7(10)1-2(8(7,11)12)4(6(15)16)17-3(1)5(13)14/h1-4H,(H,13,14)(H,15,16)
• InChIKey: ZBYYITGKQLENSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid
• IUPAC Traditional name: 6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid
• Synonyms: 6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid

Database IDs

• MDL Number: MFCD00546268
• PubChem SID: 180666409
• PubChem CID: 2729465

CALCULATED PROPERTIES

• Acid pKa: 2.9109068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7870836
• LogD (pH = 7.4): -6.1900706
• Log P: 0.6702359
• Molar Refractivity: 39.1851 cm^3
• Polarizability: 15.885174 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.495

Product Information

• Purity: 95%