4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate

C7H10F6O6S2 — CID 89439514

IUPAC4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
SMILESCC(CC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c1-4(18-20(14,15)6(8,9)10)3-5(2)19-21(16,17)7(11,12)13/h4-5H,3H2,1-2H3
InChIKeyPKWOTTGWEJTQHR-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.89
Rot. Bonds6

About 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate

4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate (PubChem CID 89439514) has the molecular formula C7H10F6O6S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
PubChem CID89439514
Molecular FormulaC7H10F6O6S2
Molecular Weight368.27 g/mol
Exact Mass367.98
IUPAC Name4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
SMILESCC(CC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c1-4(18-20(14,15)6(8,9)10)3-5(2)19-21(16,17)7(11,12)13/h4-5H,3H2,1-2H3
InChIKeyPKWOTTGWEJTQHR-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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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate (CID 89439514) is 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate is CC(CC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate?
The InChIKey is PKWOTTGWEJTQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O6S2/c1-4(18-20(14,15)6(8,9)10)3-5(2)19-21(16,17)7(11,12)13/h4-5H,3H2,1-2H3.
What are the key properties of 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate?
4-(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 4-(trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89439514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).