2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate

C8H12F6O6S2 — CID 11079474

IUPAC2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
SMILESCCCCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c1-2-3-4-6(20-22(17,18)8(12,13)14)5-19-21(15,16)7(9,10)11/h6H,2-5H2,1H3
InChIKeyWRNBWDGUXUGOID-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.28
Rot. Bonds8

About 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate

2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate (PubChem CID 11079474) has the molecular formula C8H12F6O6S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
PubChem CID11079474
Molecular FormulaC8H12F6O6S2
Molecular Weight382.30 g/mol
Exact Mass382.00
IUPAC Name2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
SMILESCCCCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c1-2-3-4-6(20-22(17,18)8(12,13)14)5-19-21(15,16)7(9,10)11/h6H,2-5H2,1H3
InChIKeyWRNBWDGUXUGOID-UHFFFAOYSA-N
XLogP2.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

6-(Trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
CID 15815068
1,2-Bis(trifluoromethylsulfonyloxy)heptane
CID 15496692
Methanesulfonic acid, trifluoro-, 1-(trifluoromethyl)heptyl ester
CID 11809238
1,2-Bistrifluoromethylsulfonyloxycyclohexane
CID 13214238
Heptan-2-yl trifluoromethanesulfonate
CID 13628545
2-(Trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
CID 87128153
[4-(Trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
CID 87650488
[2,2,3,3,4,4,5,5-Octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
3-(Trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
CID 89439464
3-(Trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89439711
3-(Trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
CID 89439763
9-(Trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate
CID 89439778

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate (CID 11079474) is 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate is CCCCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The InChIKey is WRNBWDGUXUGOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O6S2/c1-2-3-4-6(20-22(17,18)8(12,13)14)5-19-21(15,16)7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate has a molecular weight of 382.30 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate is sourced from PubChem (CID 11079474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).