1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate

C4H4F6O3S — CID 57445280

IUPAC1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c1-2(3(5,6)7)13-14(11,12)4(8,9)10/h2H,1H3
InChIKeyCCCKOEYCRHBDDH-UHFFFAOYSA-N
MW246.13 g/mol
LogP1.80
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate

1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate (PubChem CID 57445280) has the molecular formula C4H4F6O3S and a molecular weight of 246.13 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate
PubChem CID57445280
Molecular FormulaC4H4F6O3S
Molecular Weight246.13 g/mol
Exact Mass245.98
IUPAC Name1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c1-2(3(5,6)7)13-14(11,12)4(8,9)10/h2H,1H3
InChIKeyCCCKOEYCRHBDDH-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate (CID 57445280) is 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate?
The InChIKey is CCCKOEYCRHBDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O3S/c1-2(3(5,6)7)13-14(11,12)4(8,9)10/h2H,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate?
1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate has a molecular weight of 246.13 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 57445280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).