[4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate

C12H12F6O3S — CID 54135813

IUPAC[4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCCCC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C12H12F6O3S/c1-2-3-10(11(13,14)15)8-4-6-9(7-5-8)21-22(19,20)12(16,17)18/h4-7,10H,2-3H2,1H3
InChIKeyNXPORGBYNJMULE-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.36
Rot. Bonds5

About [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate

[4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 54135813) has the molecular formula C12H12F6O3S and a molecular weight of 350.28 g/mol. Its IUPAC name is [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID54135813
Molecular FormulaC12H12F6O3S
Molecular Weight350.28 g/mol
Exact Mass350.04
IUPAC Name[4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCCCC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C12H12F6O3S/c1-2-3-10(11(13,14)15)8-4-6-9(7-5-8)21-22(19,20)12(16,17)18/h4-7,10H,2-3H2,1H3
InChIKeyNXPORGBYNJMULE-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.36
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 [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate (CID 54135813) is [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate is CCCC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is NXPORGBYNJMULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O3S/c1-2-3-10(11(13,14)15)8-4-6-9(7-5-8)21-22(19,20)12(16,17)18/h4-7,10H,2-3H2,1H3.
What are the key properties of [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate?
[4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 350.28 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoropentan-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54135813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).