3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate

C6H8F6O6S2 — CID 14143365

IUPAC3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
SMILESCC(CCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O6S2/c1-4(18-20(15,16)6(10,11)12)2-3-17-19(13,14)5(7,8)9/h4H,2-3H2,1H3
InChIKeyVZWSQXZMWSLRPR-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.50
Rot. Bonds6

About 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate

3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate (PubChem CID 14143365) has the molecular formula C6H8F6O6S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
PubChem CID14143365
Molecular FormulaC6H8F6O6S2
Molecular Weight354.25 g/mol
Exact Mass353.97
IUPAC Name3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
SMILESCC(CCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O6S2/c1-4(18-20(15,16)6(10,11)12)2-3-17-19(13,14)5(7,8)9/h4H,2-3H2,1H3
InChIKeyVZWSQXZMWSLRPR-UHFFFAOYSA-N
XLogP1.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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)butyl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate (CID 14143365) is 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate is CC(CCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
The InChIKey is VZWSQXZMWSLRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O6S2/c1-4(18-20(15,16)6(10,11)12)2-3-17-19(13,14)5(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate has a molecular weight of 354.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate is sourced from PubChem (CID 14143365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).