3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate

C11H18F6O6S2 — CID 89439763

IUPAC3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
SMILESCCCCCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H18F6O6S2/c1-3-4-5-6-7-9(23-25(20,21)11(15,16)17)8(2)22-24(18,19)10(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyVAKCOCOUSPHUKD-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.45
Rot. Bonds10

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

3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate (PubChem CID 89439763) has the molecular formula C11H18F6O6S2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
PubChem CID89439763
Molecular FormulaC11H18F6O6S2
Molecular Weight424.38 g/mol
Exact Mass424.04
IUPAC Name3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
SMILESCCCCCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H18F6O6S2/c1-3-4-5-6-7-9(23-25(20,21)11(15,16)17)8(2)22-24(18,19)10(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyVAKCOCOUSPHUKD-UHFFFAOYSA-N
XLogP3.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.45
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'}

Analyze 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate (CID 89439763) is 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate is CCCCCCC(OS(=O)(=O)C(F)(F)F)C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate?
The InChIKey is VAKCOCOUSPHUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6O6S2/c1-3-4-5-6-7-9(23-25(20,21)11(15,16)17)8(2)22-24(18,19)10(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate?
3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate has a molecular weight of 424.38 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89439763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).