ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate

C13H15F3O5S — CID 10860745

IUPACethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCCOC(=O)[C@@H](CCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O5S/c1-2-20-12(17)11(21-22(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1
InChIKeyUDJNHUAEPSYCRU-LLVKDONJSA-N
MW340.32 g/mol
LogP2.42
Rot. Bonds7

About ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate

ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 10860745) has the molecular formula C13H15F3O5S and a molecular weight of 340.32 g/mol. Its IUPAC name is ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Nameethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID10860745
Molecular FormulaC13H15F3O5S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC Nameethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCCOC(=O)[C@@H](CCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O5S/c1-2-20-12(17)11(21-22(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1
InChIKeyUDJNHUAEPSYCRU-LLVKDONJSA-N
XLogP2.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate (CID 10860745) is ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate is CCOC(=O)[C@@H](CCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is UDJNHUAEPSYCRU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F3O5S/c1-2-20-12(17)11(21-22(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate?
ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 340.32 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 10860745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).