7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate

C10H16F6O6S2 — CID 89440078

IUPAC7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate
SMILESCC(CCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O6S2/c1-7(21-23(17,18)9(11,12)13)5-3-4-6-8(2)22-24(19,20)10(14,15)16/h7-8H,3-6H2,1-2H3
InChIKeyXMAUCRBICDOGIE-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.06
Rot. Bonds9

About 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate

7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate (PubChem CID 89440078) has the molecular formula C10H16F6O6S2 and a molecular weight of 410.35 g/mol. Its IUPAC name is 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate
PubChem CID89440078
Molecular FormulaC10H16F6O6S2
Molecular Weight410.35 g/mol
Exact Mass410.03
IUPAC Name7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate
SMILESCC(CCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O6S2/c1-7(21-23(17,18)9(11,12)13)5-3-4-6-8(2)22-24(19,20)10(14,15)16/h7-8H,3-6H2,1-2H3
InChIKeyXMAUCRBICDOGIE-UHFFFAOYSA-N
XLogP3.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate?
The IUPAC name of 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate (CID 89440078) is 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate is CC(CCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate?
The InChIKey is XMAUCRBICDOGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6O6S2/c1-7(21-23(17,18)9(11,12)13)5-3-4-6-8(2)22-24(19,20)10(14,15)16/h7-8H,3-6H2,1-2H3.
What are the key properties of 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate?
7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate has a molecular weight of 410.35 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethylsulfonyloxy)octan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89440078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).