methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate

C10H9F3O5S — CID 14104123

IUPACmethyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
SMILESCOC(=O)C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O5S/c1-17-9(14)8(7-5-3-2-4-6-7)18-19(15,16)10(11,12)13/h2-6,8H,1H3
InChIKeyFYVVAROODNNCLK-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.77
Rot. Bonds4

About methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate

methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 14104123) has the molecular formula C10H9F3O5S and a molecular weight of 298.24 g/mol. Its IUPAC name is methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
PubChem CID14104123
Molecular FormulaC10H9F3O5S
Molecular Weight298.24 g/mol
Exact Mass298.01
IUPAC Namemethyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
SMILESCOC(=O)C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O5S/c1-17-9(14)8(7-5-3-2-4-6-7)18-19(15,16)10(11,12)13/h2-6,8H,1H3
InChIKeyFYVVAROODNNCLK-UHFFFAOYSA-N
XLogP1.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate
CID 122393653
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
CID 69139262
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
methyl 2-phenyl-2-trimethylsilyloxyacetate
CID 601544
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 118106737
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
(2-amino-2-oxo-1-phenylethyl) methanesulfonate
CID 57276683

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate (CID 14104123) is methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate is COC(=O)C(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is FYVVAROODNNCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S/c1-17-9(14)8(7-5-3-2-4-6-7)18-19(15,16)10(11,12)13/h2-6,8H,1H3.
What are the key properties of methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate?
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 298.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 14104123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).