2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate

C4H2F6O4S — CID 87128465

IUPAC2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate
SMILESO=C(OS(=O)(=O)CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O4S/c5-3(6,7)1-15(12,13)14-2(11)4(8,9)10/h1H2
InChIKeyGBWIBDZMSJTNSZ-UHFFFAOYSA-N
MW260.11 g/mol
LogP0.98
Rot. Bonds2

About 2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate

2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate (PubChem CID 87128465) has the molecular formula C4H2F6O4S and a molecular weight of 260.11 g/mol. Its IUPAC name is 2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate
PubChem CID87128465
Molecular FormulaC4H2F6O4S
Molecular Weight260.11 g/mol
Exact Mass259.96
IUPAC Name2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate
SMILESO=C(OS(=O)(=O)CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O4S/c5-3(6,7)1-15(12,13)14-2(11)4(8,9)10/h1H2
InChIKeyGBWIBDZMSJTNSZ-UHFFFAOYSA-N
XLogP0.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 50.98
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 2,2,2-trifluoroacetate?
The IUPAC name of 2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate (CID 87128465) is 2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate is O=C(OS(=O)(=O)CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate?
The InChIKey is GBWIBDZMSJTNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6O4S/c5-3(6,7)1-15(12,13)14-2(11)4(8,9)10/h1H2.
What are the key properties of 2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate?
2,2,2-trifluoroethylsulfonyl 2,2,2-trifluoroacetate has a molecular weight of 260.11 g/mol, XLogP of 0.98, 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 2,2,2-trifluoroacetate is sourced from PubChem (CID 87128465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).