1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate

C12H20F6O3S — CID 139974260

IUPAC1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate
SMILESCCCCCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F6O3S/c1-2-3-4-5-6-7-8-9-10(11(13,14)15)21-22(19,20)12(16,17)18/h10H,2-9H2,1H3
InChIKeyWBKFAZXLUXSURV-UHFFFAOYSA-N
MW358.34 g/mol
LogP4.92
Rot. Bonds10

About 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate

1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate (PubChem CID 139974260) has the molecular formula C12H20F6O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate
PubChem CID139974260
Molecular FormulaC12H20F6O3S
Molecular Weight358.34 g/mol
Exact Mass358.10
IUPAC Name1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate
SMILESCCCCCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F6O3S/c1-2-3-4-5-6-7-8-9-10(11(13,14)15)21-22(19,20)12(16,17)18/h10H,2-9H2,1H3
InChIKeyWBKFAZXLUXSURV-UHFFFAOYSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 54.92
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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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate
CID 15343311
1-(Perfluorooctyl)nonanol sulfate sodium
CID 138395041
Octyl triflate
CID 10869071
Octadecyl triflate
CID 10916438
Methanesulfonic acid, trifluoro-, hexadecyl ester
CID 11014229
Trifluoromethanesulfonic acid dodecyl ester
CID 11056250
Nonyltriflate
CID 21785764
Trifluoromethanesulfonic acid 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 11294899
10-(Trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
CID 12642205
1,2-Bis(trifluoromethylsulfonyloxy)heptane
CID 15496692
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl trifluoromethanesulfonate
CID 134877808
Nonan-5-yl trifluoromethanesulfonate
CID 12181953

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate (CID 139974260) is 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate is CCCCCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate?
The InChIKey is WBKFAZXLUXSURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O3S/c1-2-3-4-5-6-7-8-9-10(11(13,14)15)21-22(19,20)12(16,17)18/h10H,2-9H2,1H3.
What are the key properties of 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate?
1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate has a molecular weight of 358.34 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoroundecan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 139974260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).