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

C12H19F3O6S — CID 141183710

IUPAC[5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CCC(OS(=O)(=O)C(F)(F)F)CO1
InChIInChI=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
InChIKeyUUPJBKQWSBKAGW-UHFFFAOYSA-N
MW348.34 g/mol
LogP1.99
Rot. Bonds4

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 CID141183710
Molecular FormulaC12H19F3O6S
Molecular Weight348.34 g/mol
Exact Mass348.09
IUPAC Name[5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CCC(OS(=O)(=O)C(F)(F)F)CO1
InChIInChI=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
InChIKeyUUPJBKQWSBKAGW-UHFFFAOYSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).