3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate

C8H12F6O6S2 — CID 89439976

IUPAC3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate
SMILESCCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c1-3-4-6(20-22(17,18)8(12,13)14)5(2)19-21(15,16)7(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyOKNHKQPCNUVTRG-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.28
Rot. Bonds7

About 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate

3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate (PubChem CID 89439976) has the molecular formula C8H12F6O6S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate
PubChem CID89439976
Molecular FormulaC8H12F6O6S2
Molecular Weight382.30 g/mol
Exact Mass382.00
IUPAC Name3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate
SMILESCCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c1-3-4-6(20-22(17,18)8(12,13)14)5(2)19-21(15,16)7(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyOKNHKQPCNUVTRG-UHFFFAOYSA-N
XLogP2.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate (CID 89439976) is 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate is CCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate?
The InChIKey is OKNHKQPCNUVTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O6S2/c1-3-4-6(20-22(17,18)8(12,13)14)5(2)19-21(15,16)7(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate?
3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate has a molecular weight of 382.30 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)hexan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89439976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).