3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate

C7H10F6O6S2 — CID 89439464

IUPAC3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
SMILESCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c1-3-5(19-21(16,17)7(11,12)13)4(2)18-20(14,15)6(8,9)10/h4-5H,3H2,1-2H3
InChIKeyCHPLMLISDMAUQK-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.89
Rot. Bonds6

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

3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate (PubChem CID 89439464) has the molecular formula C7H10F6O6S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
PubChem CID89439464
Molecular FormulaC7H10F6O6S2
Molecular Weight368.27 g/mol
Exact Mass367.98
IUPAC Name3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
SMILESCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c1-3-5(19-21(16,17)7(11,12)13)4(2)18-20(14,15)6(8,9)10/h4-5H,3H2,1-2H3
InChIKeyCHPLMLISDMAUQK-UHFFFAOYSA-N
XLogP1.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.89
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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Related Compounds

Bis(trifluoromethanesulfonic acid)propane-1,2-diyl ester
CID 13834638
Bis(trifluoromethanesulfonic acid)butane-2,3-diyl ester
CID 85394810
4-(Trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
CID 89439514
1,2-Bis(trifluoromethylsulfonyloxy)hexane
CID 11079474
3-(Trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
CID 14143365
Pentan-2-yl trifluoromethanesulfonate
CID 19612105
Aluminum;propan-2-olate;bis(trifluoromethanesulfonate)
CID 22992969
1,1,1,4-Tetrafluoropentan-2-yloxymethanesulfonate
CID 60096381
2-(1,1,2,2-Tetrafluoroethylsulfonyloxy)propyl 1,1,2,2-tetrafluoroethanesulfonate
CID 87127868
2-(1,1,1,2-Tetrafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2-tetrafluoropropane-2-sulfonate
CID 87127935
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonyloxy)butyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87128027
2-(1,1,2,2,2-Pentafluoroethylsulfonyloxy)propyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128062

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate (CID 89439464) is 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate is CCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate?
The InChIKey is CHPLMLISDMAUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O6S2/c1-3-5(19-21(16,17)7(11,12)13)4(2)18-20(14,15)6(8,9)10/h4-5H,3H2,1-2H3.
What are the key properties of 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate?
3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate has a molecular weight of 368.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89439464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).