methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate

C11H11F3O5S — CID 11056052

IUPACmethyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-18-10(15)9(7-8-5-3-2-4-6-8)19-20(16,17)11(12,13)14/h2-6,9H,7H2,1H3/t9-/m0/s1
InChIKeyXFMNYRKEHCMITR-VIFPVBQESA-N
MW312.27 g/mol
LogP1.64
Rot. Bonds5

About methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate

methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 11056052) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID11056052
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Namemethyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-18-10(15)9(7-8-5-3-2-4-6-8)19-20(16,17)11(12,13)14/h2-6,9H,7H2,1H3/t9-/m0/s1
InChIKeyXFMNYRKEHCMITR-VIFPVBQESA-N
XLogP1.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.64
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 3-phenyl-2-sulfamoyloxypropanoate
CID 24761734
(Z)-2-Benzyl-3-trifluoromethanesulfonyloxy-but-2-enoic acid ethyl ester
CID 11337102
Ethyl 3,3-difluoro-2-hydroxy-3-phenylpropanoate
CID 11776001
methyl (2E)-2-[3-methoxy-5-oxo-4-(trifluoromethylsulfonyloxy)furan-2-ylidene]-2-phenylacetate
CID 11373174
Ethyl (2R)-4-phenyl-2-((trifluoromethanesulfonyl)oxy)butanoate
CID 10860745
Trifluoro-methanesulfonic acid 5-oxo-4-phenyl-2,5-dihydro-furan-3-yl ester
CID 10913852
Benzyl 2-trifluoromethanesulfonyloxypropionate
CID 11255392
tert-butyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 25259681
Methyl (R)-3-(4-fluorophenyl)-2-hydroxypropionate
CID 39239966
benzyl (S)-2-trifluoromethanesulfonyloxybutyrate
CID 86622523
(R)-2-(Trifluoromethylsulfonyloxy)-3-phenylpropanoic acid methyl ester
CID 101709539
Methanesulfonyloxyphenylacetic acid, methyl ester
CID 572442

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate (CID 11056052) is methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate is COC(=O)[C@H](Cc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is XFMNYRKEHCMITR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-18-10(15)9(7-8-5-3-2-4-6-8)19-20(16,17)11(12,13)14/h2-6,9H,7H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 312.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 11056052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).