(diethyl-λ3-iodanyl) trifluoromethanesulfonate

C5H10F3IO3S — CID 168791229

IUPAC(diethyl-λ3-iodanyl) trifluoromethanesulfonate
SMILESCCI(CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H10F3IO3S/c1-3-9(4-2)12-13(10,11)5(6,7)8/h3-4H2,1-2H3
InChIKeyULHIGTUGQDRMCJ-UHFFFAOYSA-N
MW334.10 g/mol
LogP2.31
Rot. Bonds4

About (diethyl-λ3-iodanyl) trifluoromethanesulfonate

(diethyl-λ3-iodanyl) trifluoromethanesulfonate (PubChem CID 168791229) has the molecular formula C5H10F3IO3S and a molecular weight of 334.10 g/mol. Its IUPAC name is (diethyl-λ3-iodanyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(diethyl-λ3-iodanyl) trifluoromethanesulfonate
PubChem CID168791229
Molecular FormulaC5H10F3IO3S
Molecular Weight334.10 g/mol
Exact Mass333.93
IUPAC Name(diethyl-λ3-iodanyl) trifluoromethanesulfonate
SMILESCCI(CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H10F3IO3S/c1-3-9(4-2)12-13(10,11)5(6,7)8/h3-4H2,1-2H3
InChIKeyULHIGTUGQDRMCJ-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.10
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
(2R)-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 87372021
[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134874632
ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
but-2-en-2-yl trifluoromethanesulfonate
CID 58952347
methoxy trifluoromethanesulfonate
CID 87224753
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
pent-2-ynyl trifluoromethanesulfonate
CID 23149712
2-propoxyethyl trifluoromethanesulfonate
CID 106509992
[diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87981338
tributyl(trifluoromethylsulfonyloxy)phosphanium
CID 87465902

Frequently Asked Questions

What is the IUPAC name of (diethyl-λ3-iodanyl) trifluoromethanesulfonate?
The IUPAC name of (diethyl-λ3-iodanyl) trifluoromethanesulfonate (CID 168791229) is (diethyl-λ3-iodanyl) trifluoromethanesulfonate.
What is the SMILES notation for (diethyl-λ3-iodanyl) trifluoromethanesulfonate?
The canonical SMILES for (diethyl-λ3-iodanyl) trifluoromethanesulfonate is CCI(CC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (diethyl-λ3-iodanyl) trifluoromethanesulfonate?
The InChIKey is ULHIGTUGQDRMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3IO3S/c1-3-9(4-2)12-13(10,11)5(6,7)8/h3-4H2,1-2H3.
What are the key properties of (diethyl-λ3-iodanyl) trifluoromethanesulfonate?
(diethyl-λ3-iodanyl) trifluoromethanesulfonate has a molecular weight of 334.10 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (diethyl-λ3-iodanyl) trifluoromethanesulfonate is sourced from PubChem (CID 168791229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).