tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate

C12H19F3O6S — CID 139799159

IUPACtert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate
SMILESCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3O6S/c1-6-11(8(2)16,9(17)21-10(3,4)5)7-20-22(18,19)12(13,14)15/h6-7H2,1-5H3
InChIKeyJNSOBSAHQYCNNT-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.18
Rot. Bonds6

About tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate

tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate (PubChem CID 139799159) has the molecular formula C12H19F3O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate
PubChem CID139799159
Molecular FormulaC12H19F3O6S
Molecular Weight348.34 g/mol
Exact Mass348.09
IUPAC Nametert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate
SMILESCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3O6S/c1-6-11(8(2)16,9(17)21-10(3,4)5)7-20-22(18,19)12(13,14)15/h6-7H2,1-5H3
InChIKeyJNSOBSAHQYCNNT-UHFFFAOYSA-N
XLogP2.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate?
The IUPAC name of tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate (CID 139799159) is tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate.
What is the SMILES notation for tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate?
The canonical SMILES for tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate is CCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate?
The InChIKey is JNSOBSAHQYCNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O6S/c1-6-11(8(2)16,9(17)21-10(3,4)5)7-20-22(18,19)12(13,14)15/h6-7H2,1-5H3.
What are the key properties of tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate?
tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate has a molecular weight of 348.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-3-oxo-2-(trifluoromethylsulfonyloxymethyl)butanoate is sourced from PubChem (CID 139799159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).