1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate

C9H14F6O3S — CID 11809238

IUPAC1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate
SMILESCCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O3S/c1-2-3-4-5-6-7(8(10,11)12)18-19(16,17)9(13,14)15/h7H,2-6H2,1H3
InChIKeyMOPQADBHDPUSHZ-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.75
Rot. Bonds7

About 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate

1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate (PubChem CID 11809238) has the molecular formula C9H14F6O3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate
PubChem CID11809238
Molecular FormulaC9H14F6O3S
Molecular Weight316.26 g/mol
Exact Mass316.06
IUPAC Name1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate
SMILESCCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6O3S/c1-2-3-4-5-6-7(8(10,11)12)18-19(16,17)9(13,14)15/h7H,2-6H2,1H3
InChIKeyMOPQADBHDPUSHZ-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate (CID 11809238) is 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate is CCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate?
The InChIKey is MOPQADBHDPUSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O3S/c1-2-3-4-5-6-7(8(10,11)12)18-19(16,17)9(13,14)15/h7H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate?
1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate has a molecular weight of 316.26 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 11809238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).