3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate

C11H18F6O8S2 — CID 59340448

IUPAC3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCOCCCOCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18F6O8S2/c12-10(13,14)26(18,19)24-8-2-6-22-4-1-5-23-7-3-9-25-27(20,21)11(15,16)17/h1-9H2
InChIKeyOZABKBAGVGZQII-UHFFFAOYSA-N
MW456.38 g/mol
LogP1.92
Rot. Bonds14

About 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate

3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate (PubChem CID 59340448) has the molecular formula C11H18F6O8S2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate
PubChem CID59340448
Molecular FormulaC11H18F6O8S2
Molecular Weight456.38 g/mol
Exact Mass456.03
IUPAC Name3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCOCCCOCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18F6O8S2/c12-10(13,14)26(18,19)24-8-2-6-22-4-1-5-23-7-3-9-25-27(20,21)11(15,16)17/h1-9H2
InChIKeyOZABKBAGVGZQII-UHFFFAOYSA-N
XLogP1.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10621697
2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10647529
2-[2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10839160
2-[2-[2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10816385
(3-Butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
CID 54079987
[2-[(2,2-Dimethyl-3-methylsulfonyloxypropoxy)methyl]-2-methyl-3-(2,2,2-trifluoroethoxy)propyl] sulfate
CID 57903789
[2-[(2,2-Dimethyl-3-methylsulfonyloxypropoxy)methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propyl] sulfate
CID 57903791
(3-Butoxy-1,1,2,2,3,3-hexafluoropropyl) trifluoromethanesulfonate
CID 88161065
4-[4-(1,2,2,3,3,4,4,4-Octafluorobutoxy)butoxy]butyl trifluoromethanesulfonate
CID 88340448
[(2S)-3-butoxy-2-fluoropropyl] trifluoromethanesulfonate
CID 132246288
CID 158120479
CID 158120479
[2,2,3,3-Tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]sulfanylpropyl] trifluoromethanesulfonate
CID 166683735

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate?
The IUPAC name of 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate (CID 59340448) is 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate.
What is the SMILES notation for 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate?
The canonical SMILES for 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate is O=S(=O)(OCCCOCCCOCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate?
The InChIKey is OZABKBAGVGZQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6O8S2/c12-10(13,14)26(18,19)24-8-2-6-22-4-1-5-23-7-3-9-25-27(20,21)11(15,16)17/h1-9H2.
What are the key properties of 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate?
3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate has a molecular weight of 456.38 g/mol, XLogP of 1.92, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(trifluoromethylsulfonyloxy)propoxy]propoxy]propyl trifluoromethanesulfonate is sourced from PubChem (CID 59340448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).