(2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one

C14H11F13O2 — CID 101060062

About (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one

(2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one (PubChem CID 101060062) has the molecular formula C14H11F13O2 and a molecular weight of 458.21 g/mol. Its IUPAC name is (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one.

Molecular Properties

• Compound Name: (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one
• PubChem CID: 101060062
• Molecular Formula: C14H11F13O2
• Molecular Weight: 458.21 g/mol
• Exact Mass: 458.06
• IUPAC Name: (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one
• SMILES: O=C1C=CO[C@@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
• InChI: InChI=1S/C14H11F13O2/c15-9(16,4-1-2-8-6-7(28)3-5-29-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3,5,8H,1-2,4,6H2/t8-/m0/s1
• InChIKey: SFKNUYILGDJOHL-QMMMGPOBSA-N
• XLogP: 5.77
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.21
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one?

The IUPAC name of (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one (CID 101060062) is (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one.

What is the SMILES notation for (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one?

The canonical SMILES for (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one is O=C1C=CO[C@@H](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.

What is the InChIKey of (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one?

The InChIKey is SFKNUYILGDJOHL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H11F13O2/c15-9(16,4-1-2-8-6-7(28)3-5-29-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3,5,8H,1-2,4,6H2/t8-/m0/s1.

What are the key properties of (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one?

(2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one has a molecular weight of 458.21 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 101060062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).