9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate

C12H20F6O6S2 — CID 89439778

IUPAC9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate
SMILESCC(CCCCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F6O6S2/c1-9(23-25(19,20)11(13,14)15)7-5-3-4-6-8-10(2)24-26(21,22)12(16,17)18/h9-10H,3-8H2,1-2H3
InChIKeyKFODHMYIPCSOJO-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.84
Rot. Bonds11

About 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate

9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate (PubChem CID 89439778) has the molecular formula C12H20F6O6S2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate
PubChem CID89439778
Molecular FormulaC12H20F6O6S2
Molecular Weight438.41 g/mol
Exact Mass438.06
IUPAC Name9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate
SMILESCC(CCCCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F6O6S2/c1-9(23-25(19,20)11(13,14)15)7-5-3-4-6-8-10(2)24-26(21,22)12(16,17)18/h9-10H,3-8H2,1-2H3
InChIKeyKFODHMYIPCSOJO-UHFFFAOYSA-N
XLogP3.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.84
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 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate?
The IUPAC name of 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate (CID 89439778) is 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate is CC(CCCCCCC(C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate?
The InChIKey is KFODHMYIPCSOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O6S2/c1-9(23-25(19,20)11(13,14)15)7-5-3-4-6-8-10(2)24-26(21,22)12(16,17)18/h9-10H,3-8H2,1-2H3.
What are the key properties of 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate?
9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate has a molecular weight of 438.41 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethylsulfonyloxy)decan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89439778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).