4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione

C13H5F13O2S — CID 71350143

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1
InChIInChI=1S/C13H5F13O2S/c14-8(15,7(28)4-5(27)6-2-1-3-29-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-3H,4H2
InChIKeyXGJGEOQSZFVKEU-UHFFFAOYSA-N
MW472.22 g/mol
LogP5.63
Rot. Bonds8

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione (PubChem CID 71350143) has the molecular formula C13H5F13O2S and a molecular weight of 472.22 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione
PubChem CID71350143
Molecular FormulaC13H5F13O2S
Molecular Weight472.22 g/mol
Exact Mass471.98
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1
InChIInChI=1S/C13H5F13O2S/c14-8(15,7(28)4-5(27)6-2-1-3-29-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-3H,4H2
InChIKeyXGJGEOQSZFVKEU-UHFFFAOYSA-N
XLogP5.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.22
LogP ≤ 55.63
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 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione (CID 71350143) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione is O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccs1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione?
The InChIKey is XGJGEOQSZFVKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F13O2S/c14-8(15,7(28)4-5(27)6-2-1-3-29-6)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-3H,4H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione?
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione has a molecular weight of 472.22 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-2-ylnonane-1,3-dione is sourced from PubChem (CID 71350143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).