[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate

C10H8F6O3S — CID 159832326

IUPAC[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
SMILESCc1ccc([C@@H](OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)8(9(11,12)13)19-20(17,18)10(14,15)16/h2-5,8H,1H3/t8-/m1/s1
InChIKeyDPGOUAAJLZEAGN-MRVPVSSYSA-N
MW322.23 g/mol
LogP3.46
Rot. Bonds3

About [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate

[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate (PubChem CID 159832326) has the molecular formula C10H8F6O3S and a molecular weight of 322.23 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
PubChem CID159832326
Molecular FormulaC10H8F6O3S
Molecular Weight322.23 g/mol
Exact Mass322.01
IUPAC Name[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
SMILESCc1ccc([C@@H](OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)8(9(11,12)13)19-20(17,18)10(14,15)16/h2-5,8H,1H3/t8-/m1/s1
InChIKeyDPGOUAAJLZEAGN-MRVPVSSYSA-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

[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
CID 133054197
[(1R)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl] trifluoromethanesulfonate
CID 86707400
[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
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020
[2,2,2-trifluoro-1-[S-hydroxy-N-(trifluoromethylsulfonyl)sulfonimidoyl]oxyethyl]benzene
CID 20705391
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
1-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzene
CID 86327346
ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
CID 165055887

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate (CID 159832326) is [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate is Cc1ccc([C@@H](OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate?
The InChIKey is DPGOUAAJLZEAGN-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)8(9(11,12)13)19-20(17,18)10(14,15)16/h2-5,8H,1H3/t8-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate?
[(1R)-2,2,2-trifluoro-1-(4-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 [(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 159832326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).