3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate

C5H6F6O6S2 — CID 10712156

IUPAC3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O6S2/c6-4(7,8)18(12,13)16-2-1-3-17-19(14,15)5(9,10)11/h1-3H2
InChIKeyAHFUZRLVMYKOKJ-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.11
Rot. Bonds6

About 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate

3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate (PubChem CID 10712156) has the molecular formula C5H6F6O6S2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
PubChem CID10712156
Molecular FormulaC5H6F6O6S2
Molecular Weight340.22 g/mol
Exact Mass339.95
IUPAC Name3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O6S2/c6-4(7,8)18(12,13)16-2-1-3-17-19(14,15)5(9,10)11/h1-3H2
InChIKeyAHFUZRLVMYKOKJ-UHFFFAOYSA-N
XLogP1.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.11
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

2,2,3,3-Tetrafluoropropyl trifluoromethanesulfonate
CID 3792475
Butane-1,4-diyl bis(trifluoromethanesulfonate)
CID 11002703
1,2-Bis(trifluoromethylsulfonyloxy)ethane
CID 11045622
[2,2-Dimethyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12580371
2,2,3,3,3-Pentafluoropropyl trifluoromethanesulfonate
CID 2776019
3,3,3-Trifluoropropyl trifluoromethanesulfonate
CID 14132849
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012
3-(Trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
2-Fluoropropyl trifluoromethanesulfonate
CID 91079943
2,2,3,3-Tetrafluorobutane-1,4-diyl bis(trifluoromethanesulfonate)
CID 14943853
2,2-Difluoropropane-1,3-diyl dimethanesulfonate
CID 242871
N-[(2,2,3,3-tetrafluoropropoxy)sulfinyl]trifluoro-methanesulfonamide
CID 129755478

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate (CID 10712156) is 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate is O=S(=O)(OCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate?
The InChIKey is AHFUZRLVMYKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O6S2/c6-4(7,8)18(12,13)16-2-1-3-17-19(14,15)5(9,10)11/h1-3H2.
What are the key properties of 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate?
3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate has a molecular weight of 340.22 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate is sourced from PubChem (CID 10712156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).