1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate

C6H8F6O5S2 — CID 175333988

IUPAC1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate
SMILESCCCC(OS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O5S2/c1-2-3-4(18(13,14)5(7,8)9)17-19(15,16)6(10,11)12/h4H,2-3H2,1H3
InChIKeyUNAFONGKKDRLHQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.91
Rot. Bonds5

About 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate

1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate (PubChem CID 175333988) has the molecular formula C6H8F6O5S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate
PubChem CID175333988
Molecular FormulaC6H8F6O5S2
Molecular Weight338.25 g/mol
Exact Mass337.97
IUPAC Name1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate
SMILESCCCC(OS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O5S2/c1-2-3-4(18(13,14)5(7,8)9)17-19(15,16)6(10,11)12/h4H,2-3H2,1H3
InChIKeyUNAFONGKKDRLHQ-UHFFFAOYSA-N
XLogP1.91
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate?
The IUPAC name of 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate (CID 175333988) is 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate?
The canonical SMILES for 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate is CCCC(OS(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate?
The InChIKey is UNAFONGKKDRLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O5S2/c1-2-3-4(18(13,14)5(7,8)9)17-19(15,16)6(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate?
1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate has a molecular weight of 338.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)butyl trifluoromethanesulfonate is sourced from PubChem (CID 175333988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).