2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate

C11H13F3N2O5S — CID 54428609

IUPAC2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate
SMILESCCCC(=O)OCCc1nccc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O5S/c1-2-3-10(17)20-7-5-8-15-6-4-9(16-8)21-22(18,19)11(12,13)14/h4,6H,2-3,5,7H2,1H3
InChIKeyWFXHMPBNDXFUCZ-UHFFFAOYSA-N
MW342.30 g/mol
LogP1.59
Rot. Bonds7

About 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate

2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate (PubChem CID 54428609) has the molecular formula C11H13F3N2O5S and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate
PubChem CID54428609
Molecular FormulaC11H13F3N2O5S
Molecular Weight342.30 g/mol
Exact Mass342.05
IUPAC Name2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate
SMILESCCCC(=O)OCCc1nccc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O5S/c1-2-3-10(17)20-7-5-8-15-6-4-9(16-8)21-22(18,19)11(12,13)14/h4,6H,2-3,5,7H2,1H3
InChIKeyWFXHMPBNDXFUCZ-UHFFFAOYSA-N
XLogP1.59
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate?
The IUPAC name of 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate (CID 54428609) is 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate is CCCC(=O)OCCc1nccc(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate?
The InChIKey is WFXHMPBNDXFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O5S/c1-2-3-10(17)20-7-5-8-15-6-4-9(16-8)21-22(18,19)11(12,13)14/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate?
2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate has a molecular weight of 342.30 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyloxy)pyrimidin-2-yl]ethyl butanoate is sourced from PubChem (CID 54428609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).