1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate

C7H10F6O6S2 — CID 87806475

IUPAC1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
SMILESCCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c1-2-3-4-5(18-20(14,15)6(8,9)10)19-21(16,17)7(11,12)13/h5H,2-4H2,1H3
InChIKeyZPECFJYYTOXFFB-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.24
Rot. Bonds7

About 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate

1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate (PubChem CID 87806475) has the molecular formula C7H10F6O6S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
PubChem CID87806475
Molecular FormulaC7H10F6O6S2
Molecular Weight368.27 g/mol
Exact Mass367.98
IUPAC Name1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
SMILESCCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c1-2-3-4-5(18-20(14,15)6(8,9)10)19-21(16,17)7(11,12)13/h5H,2-4H2,1H3
InChIKeyZPECFJYYTOXFFB-UHFFFAOYSA-N
XLogP2.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate?
The IUPAC name of 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate (CID 87806475) is 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate?
The canonical SMILES for 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate is CCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate?
The InChIKey is ZPECFJYYTOXFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O6S2/c1-2-3-4-5(18-20(14,15)6(8,9)10)19-21(16,17)7(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate?
1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate has a molecular weight of 368.27 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate is sourced from PubChem (CID 87806475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).