[(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate

C4H4F6O3S — CID 98112283

IUPAC[(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate
SMILESC[C@H](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/t2-/m0/s1
InChIKeyCCCKOEYCRHBDDH-REOHCLBHSA-N
MW246.13 g/mol
LogP1.80
Rot. Bonds2

About [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate

[(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate (PubChem CID 98112283) has the molecular formula C4H4F6O3S and a molecular weight of 246.13 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate
PubChem CID98112283
Molecular FormulaC4H4F6O3S
Molecular Weight246.13 g/mol
Exact Mass245.98
IUPAC Name[(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate
SMILESC[C@H](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/t2-/m0/s1
InChIKeyCCCKOEYCRHBDDH-REOHCLBHSA-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 [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate (CID 98112283) is [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate is C[C@H](OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate?
The InChIKey is CCCKOEYCRHBDDH-REOHCLBHSA-N. The full InChI is InChI=1S/C4H4F6O3S/c1-2(3(5,6)7)13-14(11,12)4(8,9)10/h2H,1H3/t2-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate?
[(2S)-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 [(2S)-1,1,1-trifluoropropan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 98112283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).