[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate

C10H8F6O3S — CID 133054197

IUPAC[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
SMILESCc1cccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H8F6O3S/c1-6-3-2-4-7(5-6)8(9(11,12)13)19-20(17,18)10(14,15)16/h2-5,8H,1H3
InChIKeyJPZCHELMQRHAFR-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.46
Rot. Bonds3

About [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate

[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate (PubChem CID 133054197) has the molecular formula C10H8F6O3S and a molecular weight of 322.23 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
PubChem CID133054197
Molecular FormulaC10H8F6O3S
Molecular Weight322.23 g/mol
Exact Mass322.01
IUPAC Name[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
SMILESCc1cccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H8F6O3S/c1-6-3-2-4-7(5-6)8(9(11,12)13)19-20(17,18)10(14,15)16/h2-5,8H,1H3
InChIKeyJPZCHELMQRHAFR-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.46
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

[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl] trifluoromethanesulfonate
CID 118910980
[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
CID 168943317
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
CID 86707400
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
3,3,3-trifluoro-1-(3-methylphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311689
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene
CID 20705391
3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid
CID 105464052
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate (CID 133054197) is [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate is Cc1cccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate?
The InChIKey is JPZCHELMQRHAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O3S/c1-6-3-2-4-7(5-6)8(9(11,12)13)19-20(17,18)10(14,15)16/h2-5,8H,1H3.
What are the key properties of [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate?
[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate has a molecular weight of 322.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 133054197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).