4,4,5,5,6,6,6-heptafluoro-1-(thiophen-2-yl)hexane-1,3-dione

• ChemBase ID: 100569
• Molecular Formular: C10H5F7O2S
• Molecular Mass: 322.1993224
• Monoisotopic Mass: 321.98984794
• SMILES: s1cccc1C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)CC(=O)c1cccs1
• InChI: InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2
• InChIKey: QHOQGOZSTQAYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluoro-1-(thiophen-2-yl)hexane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluoro-1-(thiophen-2-yl)hexane-1,3-dione
• Synonyms: 2-[(Heptafluorobutanoyl)acetyl]thiophene; 1,3-Dioxo-4,4,5,5,6,6,6-heptafluoro-1-(thien-2-yl)hexane; 4,4,5,5,6,6,6-Heptafluoro-1-(thien-2-yl)hexane-1,3-dione

Database IDs

• CAS Number: 559-94-4
• MDL Number: MFCD00047091
• PubChem SID: 162087733
• PubChem CID: 68411

CALCULATED PROPERTIES

• Acid pKa: 1.5177441
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0792335
• LogD (pH = 7.4): 1.0160013
• Log P: 4.1992426
• Molar Refractivity: 53.5921 cm^3
• Polarizability: 19.68562 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold