5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate

C8H12F6O6S2 — CID 89440464

IUPAC5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
SMILESCC(CCCCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c1-6(20-22(17,18)8(12,13)14)4-2-3-5-19-21(15,16)7(9,10)11/h6H,2-5H2,1H3
InChIKeyOHMJRNBCODEDEK-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.28
Rot. Bonds8

About 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate

5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate (PubChem CID 89440464) has the molecular formula C8H12F6O6S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
PubChem CID89440464
Molecular FormulaC8H12F6O6S2
Molecular Weight382.30 g/mol
Exact Mass382.00
IUPAC Name5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
SMILESCC(CCCCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c1-6(20-22(17,18)8(12,13)14)4-2-3-5-19-21(15,16)7(9,10)11/h6H,2-5H2,1H3
InChIKeyOHMJRNBCODEDEK-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': '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

6-(Trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
CID 15815068
1,2-Bis(trifluoromethylsulfonyloxy)hexane
CID 11079474
1,2-Bis(trifluoromethylsulfonyloxy)heptane
CID 15496692
[3-(Trifluoromethylsulfonyloxy)cyclohexyl] trifluoromethanesulfonate
CID 87649949
3-(Trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89439711
9-(Trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate
CID 89439778
3-(Trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate
CID 89439976
7-(Trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate
CID 89440078
6-(Trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89440168
4-(Trifluoromethylsulfonyloxy)hexan-3-yl trifluoromethanesulfonate
CID 89440256
8-(Trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
CID 89440431
5-(Trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate
CID 89440561

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The IUPAC name of 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate (CID 89440464) is 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate.
What is the SMILES notation for 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The canonical SMILES for 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate is CC(CCCCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
The InChIKey is OHMJRNBCODEDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O6S2/c1-6(20-22(17,18)8(12,13)14)4-2-3-5-19-21(15,16)7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate?
5-(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 5-(trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate is sourced from PubChem (CID 89440464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).