ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate

C8H13F3O5S — CID 85433534

IUPACethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCCOC(=O)C(OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C8H13F3O5S/c1-4-15-7(12)6(5(2)3)16-17(13,14)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeyBNLGLLXIRJNGME-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.44
Rot. Bonds5

About ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate

ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 85433534) has the molecular formula C8H13F3O5S and a molecular weight of 278.25 g/mol. Its IUPAC name is ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID85433534
Molecular FormulaC8H13F3O5S
Molecular Weight278.25 g/mol
Exact Mass278.04
IUPAC Nameethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCCOC(=O)C(OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C8H13F3O5S/c1-4-15-7(12)6(5(2)3)16-17(13,14)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeyBNLGLLXIRJNGME-UHFFFAOYSA-N
XLogP1.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.44
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 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate (CID 85433534) is ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate is CCOC(=O)C(OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is BNLGLLXIRJNGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O5S/c1-4-15-7(12)6(5(2)3)16-17(13,14)8(9,10)11/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate?
ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 278.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 85433534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).