4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione

C9H5F5O2S — CID 17024623

IUPAC4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-3H,4H2
InChIKeyUOXHEBGXSSPVQE-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.09
Rot. Bonds4

About 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione

4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione (PubChem CID 17024623) has the molecular formula C9H5F5O2S and a molecular weight of 272.19 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione
PubChem CID17024623
Molecular FormulaC9H5F5O2S
Molecular Weight272.19 g/mol
Exact Mass271.99
IUPAC Name4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-3H,4H2
InChIKeyUOXHEBGXSSPVQE-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione?
The IUPAC name of 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione (CID 17024623) is 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione?
The canonical SMILES for 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione is O=C(CC(=O)C(F)(F)C(F)(F)F)c1cccs1.
What is the InChIKey of 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione?
The InChIKey is UOXHEBGXSSPVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-3H,4H2.
What are the key properties of 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione?
4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione has a molecular weight of 272.19 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione is sourced from PubChem (CID 17024623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).