(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate

C₁₀H₁₃F₃O₄S — CID 86670173

About (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate

(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 86670173) has the molecular formula C₁₀H₁₃F₃O₄S and a molecular weight of 286.27 g/mol. Its IUPAC name is (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
• PubChem CID: 86670173
• Molecular Formula: C₁₀H₁₃F₃O₄S
• Molecular Weight: 286.27 g/mol
• Exact Mass: 286.05
• IUPAC Name: (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
• SMILES: CC(C)C1CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1
• InChI: InChI=1S/C10H13F3O4S/c1-6(2)7-3-8(14)5-9(4-7)17-18(15,16)10(11,12)13/h5-7H,3-4H2,1-2H3
• InChIKey: NSLQYOZJPMBPPK-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.27
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?

The IUPAC name of (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate (CID 86670173) is (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate.

What is the SMILES notation for (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?

The canonical SMILES for (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate is CC(C)C1CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1.

What is the InChIKey of (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?

The InChIKey is NSLQYOZJPMBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4S/c1-6(2)7-3-8(14)5-9(4-7)17-18(15,16)10(11,12)13/h5-7H,3-4H2,1-2H3.

What are the key properties of (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate?

(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 286.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86670173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86670173 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.