[5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C₁₂H₁₉F₃O₆S — CID 141183710

About [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 141183710) has the molecular formula C₁₂H₁₉F₃O₆S and a molecular weight of 348.34 g/mol. Its IUPAC name is [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 141183710
• Molecular Formula: C₁₂H₁₉F₃O₆S
• Molecular Weight: 348.34 g/mol
• Exact Mass: 348.09
• IUPAC Name: [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC1CCC(OS(=O)(=O)C(F)(F)F)CO1
• InChI: InChI=1S/C12H19F3O6S/c1-11(2,3)10(16)20-6-8-4-5-9(7-19-8)21-22(17,18)12(13,14)15/h8-9H,4-7H2,1-3H3
• InChIKey: UUPJBKQWSBKAGW-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.34
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 141183710) is [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1CCC(OS(=O)(=O)C(F)(F)F)CO1.

What is the InChIKey of [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is UUPJBKQWSBKAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O6S/c1-11(2,3)10(16)20-6-8-4-5-9(7-19-8)21-22(17,18)12(13,14)15/h8-9H,4-7H2,1-3H3.

What are the key properties of [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 348.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 141183710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141183710 — identifiers, structure, computed properties (public domain)

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