3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate

C6H8F6O6S2 — CID 85394810

IUPAC3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O6S2/c1-3(17-19(13,14)5(7,8)9)4(2)18-20(15,16)6(10,11)12/h3-4H,1-2H3
InChIKeyPHFMKLFIUVLXAS-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.50
Rot. Bonds5

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

3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate (PubChem CID 85394810) has the molecular formula C6H8F6O6S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate
PubChem CID85394810
Molecular FormulaC6H8F6O6S2
Molecular Weight354.25 g/mol
Exact Mass353.97
IUPAC Name3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O6S2/c1-3(17-19(13,14)5(7,8)9)4(2)18-20(15,16)6(10,11)12/h3-4H,1-2H3
InChIKeyPHFMKLFIUVLXAS-UHFFFAOYSA-N
XLogP1.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.50
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)butan-2-yl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate (CID 85394810) is 3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate?
The InChIKey is PHFMKLFIUVLXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O6S2/c1-3(17-19(13,14)5(7,8)9)4(2)18-20(15,16)6(10,11)12/h3-4H,1-2H3.
What are the key properties of 3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate?
3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate has a molecular weight of 354.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)butan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 85394810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).