8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate

C11H18F6O6S2 — CID 89440431

IUPAC8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
SMILESCC(CCCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H18F6O6S2/c1-8(22-24(18,19)10(12,13)14)6-4-3-5-7-9(2)23-25(20,21)11(15,16)17/h8-9H,3-7H2,1-2H3
InChIKeyNYQJUCBOTWHBRP-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.45
Rot. Bonds10

About 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate

8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate (PubChem CID 89440431) has the molecular formula C11H18F6O6S2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
PubChem CID89440431
Molecular FormulaC11H18F6O6S2
Molecular Weight424.38 g/mol
Exact Mass424.04
IUPAC Name8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate
SMILESCC(CCCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H18F6O6S2/c1-8(22-24(18,19)10(12,13)14)6-4-3-5-7-9(2)23-25(20,21)11(15,16)17/h8-9H,3-7H2,1-2H3
InChIKeyNYQJUCBOTWHBRP-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'}

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Related Compounds

1-(Perfluorooctyl)nonanol sulfate sodium
CID 138395041
Octyl triflate
CID 10869071
Trifluoromethanesulfonic acid dodecyl ester
CID 11056250
Nonyltriflate
CID 21785764
10-(Trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
CID 12642205
1-(Trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate
CID 10960565
1,2-Bis(trifluoromethylsulfonyloxy)hexane
CID 11079474
1,2-Bis(trifluoromethylsulfonyloxy)heptane
CID 15496692
Nonan-5-yl trifluoromethanesulfonate
CID 12181953
Methanesulfonic acid, trifluoro-, decyl ester
CID 10880793
16-(Trifluoromethylsulfonyloxy)hexadecyl trifluoromethanesulfonate
CID 10962397
Methanesulfonic acid, trifluoro-, tetradecyl ester
CID 11078519

Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate?
The IUPAC name of 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate (CID 89440431) is 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate is CC(CCCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate?
The InChIKey is NYQJUCBOTWHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6O6S2/c1-8(22-24(18,19)10(12,13)14)6-4-3-5-7-9(2)23-25(20,21)11(15,16)17/h8-9H,3-7H2,1-2H3.
What are the key properties of 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate?
8-(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 8-(trifluoromethylsulfonyloxy)nonan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89440431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).