2,2,2-trifluoroethylsulfonyl acetate

C4H5F3O4S — CID 87128780

IUPAC2,2,2-trifluoroethylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-3(8)11-12(9,10)2-4(5,6)7/h2H2,1H3
InChIKeyNUNTZENXIDYXDF-UHFFFAOYSA-N
MW206.14 g/mol
LogP0.44
Rot. Bonds2

About 2,2,2-trifluoroethylsulfonyl acetate

2,2,2-trifluoroethylsulfonyl acetate (PubChem CID 87128780) has the molecular formula C4H5F3O4S and a molecular weight of 206.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethylsulfonyl acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethylsulfonyl acetate
PubChem CID87128780
Molecular FormulaC4H5F3O4S
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Name2,2,2-trifluoroethylsulfonyl acetate
SMILESCC(=O)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H5F3O4S/c1-3(8)11-12(9,10)2-4(5,6)7/h2H2,1H3
InChIKeyNUNTZENXIDYXDF-UHFFFAOYSA-N
XLogP0.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethylsulfonyl acetate?
The IUPAC name of 2,2,2-trifluoroethylsulfonyl acetate (CID 87128780) is 2,2,2-trifluoroethylsulfonyl acetate.
What is the SMILES notation for 2,2,2-trifluoroethylsulfonyl acetate?
The canonical SMILES for 2,2,2-trifluoroethylsulfonyl acetate is CC(=O)OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethylsulfonyl acetate?
The InChIKey is NUNTZENXIDYXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4S/c1-3(8)11-12(9,10)2-4(5,6)7/h2H2,1H3.
What are the key properties of 2,2,2-trifluoroethylsulfonyl acetate?
2,2,2-trifluoroethylsulfonyl acetate has a molecular weight of 206.14 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethylsulfonyl acetate is sourced from PubChem (CID 87128780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).