1-(2-fluorophenyl)ethyl trifluoromethanesulfonate

C9H8F4O3S — CID 102621600

IUPAC1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1ccccc1F
InChIInChI=1S/C9H8F4O3S/c1-6(7-4-2-3-5-8(7)10)16-17(14,15)9(11,12)13/h2-6H,1H3
InChIKeyKOAHBDYGLPECQM-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.75
Rot. Bonds3

About 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate

1-(2-fluorophenyl)ethyl trifluoromethanesulfonate (PubChem CID 102621600) has the molecular formula C9H8F4O3S and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
PubChem CID102621600
Molecular FormulaC9H8F4O3S
Molecular Weight272.22 g/mol
Exact Mass272.01
IUPAC Name1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1ccccc1F
InChIInChI=1S/C9H8F4O3S/c1-6(7-4-2-3-5-8(7)10)16-17(14,15)9(11,12)13/h2-6H,1H3
InChIKeyKOAHBDYGLPECQM-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.75
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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Related Compounds

1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
1-(2,5-difluoro-4-methylphenyl)ethyl trifluoromethanesulfonate
CID 102621628
azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate
CID 174992561
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 118106737
5-[1-(2-fluorophenyl)ethoxy]-5-oxopentanoic acid
CID 174425583
(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
CID 129139463
propan-2-yl trifluoromethanesulfonate
CID 10877967
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
1-(2-fluorophenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 115781710
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate?
The IUPAC name of 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate (CID 102621600) is 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate?
The InChIKey is KOAHBDYGLPECQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O3S/c1-6(7-4-2-3-5-8(7)10)16-17(14,15)9(11,12)13/h2-6H,1H3.
What are the key properties of 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate?
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate has a molecular weight of 272.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 102621600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).