2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate

C4H4F6O6S2 — CID 11045622

IUPAC2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O6S2/c5-3(6,7)17(11,12)15-1-2-16-18(13,14)4(8,9)10/h1-2H2
InChIKeyBSGMTLNPHNLSMS-UHFFFAOYSA-N
MW326.19 g/mol
LogP0.72
Rot. Bonds5

About 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate

2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate (PubChem CID 11045622) has the molecular formula C4H4F6O6S2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate
PubChem CID11045622
Molecular FormulaC4H4F6O6S2
Molecular Weight326.19 g/mol
Exact Mass325.94
IUPAC Name2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O6S2/c5-3(6,7)17(11,12)15-1-2-16-18(13,14)4(8,9)10/h1-2H2
InChIKeyBSGMTLNPHNLSMS-UHFFFAOYSA-N
XLogP0.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate (CID 11045622) is 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate is O=S(=O)(OCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate?
The InChIKey is BSGMTLNPHNLSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O6S2/c5-3(6,7)17(11,12)15-1-2-16-18(13,14)4(8,9)10/h1-2H2.
What are the key properties of 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate?
2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate has a molecular weight of 326.19 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 11045622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).