1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate

C10H16F6O6S2 — CID 10960565

IUPAC1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate
SMILESCCCCCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O6S2/c1-2-3-4-5-6-7-8(21-23(17,18)9(11,12)13)22-24(19,20)10(14,15)16/h8H,2-7H2,1H3
InChIKeyRIHKGHNEUOPYGK-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.41
Rot. Bonds10

About 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate

1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate (PubChem CID 10960565) has the molecular formula C10H16F6O6S2 and a molecular weight of 410.35 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate
PubChem CID10960565
Molecular FormulaC10H16F6O6S2
Molecular Weight410.35 g/mol
Exact Mass410.03
IUPAC Name1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate
SMILESCCCCCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O6S2/c1-2-3-4-5-6-7-8(21-23(17,18)9(11,12)13)22-24(19,20)10(14,15)16/h8H,2-7H2,1H3
InChIKeyRIHKGHNEUOPYGK-UHFFFAOYSA-N
XLogP3.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)octyl trifluoromethanesulfonate?
The IUPAC name of 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate (CID 10960565) is 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate?
The canonical SMILES for 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate is CCCCCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate?
The InChIKey is RIHKGHNEUOPYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6O6S2/c1-2-3-4-5-6-7-8(21-23(17,18)9(11,12)13)22-24(19,20)10(14,15)16/h8H,2-7H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate?
1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate has a molecular weight of 410.35 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate is sourced from PubChem (CID 10960565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).