2-(18F)fluoroethyl trifluoromethanesulfonate

C3H4F4O3S — CID 10943391

IUPAC2-(18F)fluoroethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC[18F])C(F)(F)F
InChIInChI=1S/C3H4F4O3S/c4-1-2-10-11(8,9)3(5,6)7/h1-2H2/i4-1
InChIKeyBATWFDBKHDIXSM-NUTRPMROSA-N
MW195.12 g/mol
LogP0.82
Rot. Bonds3

About 2-(18F)fluoroethyl trifluoromethanesulfonate

2-(18F)fluoroethyl trifluoromethanesulfonate (PubChem CID 10943391) has the molecular formula C3H4F4O3S and a molecular weight of 195.12 g/mol. Its IUPAC name is 2-(18F)fluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(18F)fluoroethyl trifluoromethanesulfonate
PubChem CID10943391
Molecular FormulaC3H4F4O3S
Molecular Weight195.12 g/mol
Exact Mass194.98
IUPAC Name2-(18F)fluoroethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC[18F])C(F)(F)F
InChIInChI=1S/C3H4F4O3S/c4-1-2-10-11(8,9)3(5,6)7/h1-2H2/i4-1
InChIKeyBATWFDBKHDIXSM-NUTRPMROSA-N
XLogP0.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(18F)fluoroethyl trifluoromethanesulfonate?
The IUPAC name of 2-(18F)fluoroethyl trifluoromethanesulfonate (CID 10943391) is 2-(18F)fluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(18F)fluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(18F)fluoroethyl trifluoromethanesulfonate is O=S(=O)(OCC[18F])C(F)(F)F.
What is the InChIKey of 2-(18F)fluoroethyl trifluoromethanesulfonate?
The InChIKey is BATWFDBKHDIXSM-NUTRPMROSA-N. The full InChI is InChI=1S/C3H4F4O3S/c4-1-2-10-11(8,9)3(5,6)7/h1-2H2/i4-1.
What are the key properties of 2-(18F)fluoroethyl trifluoromethanesulfonate?
2-(18F)fluoroethyl trifluoromethanesulfonate has a molecular weight of 195.12 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18F)fluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 10943391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).