tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate

C13H21F3O6S — CID 139799167

IUPACtert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate
SMILESCCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3O6S/c1-6-7-12(9(2)17,10(18)22-11(3,4)5)8-21-23(19,20)13(14,15)16/h6-8H2,1-5H3
InChIKeyVMZXGTBJFNWQOP-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.57
Rot. Bonds7

About tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate

tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate (PubChem CID 139799167) has the molecular formula C13H21F3O6S and a molecular weight of 362.37 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate
PubChem CID139799167
Molecular FormulaC13H21F3O6S
Molecular Weight362.37 g/mol
Exact Mass362.10
IUPAC Nametert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate
SMILESCCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F3O6S/c1-6-7-12(9(2)17,10(18)22-11(3,4)5)8-21-23(19,20)13(14,15)16/h6-8H2,1-5H3
InChIKeyVMZXGTBJFNWQOP-UHFFFAOYSA-N
XLogP2.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.57
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-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate?
The IUPAC name of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate (CID 139799167) is tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate.
What is the SMILES notation for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate?
The canonical SMILES for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate is CCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate?
The InChIKey is VMZXGTBJFNWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O6S/c1-6-7-12(9(2)17,10(18)22-11(3,4)5)8-21-23(19,20)13(14,15)16/h6-8H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate?
tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate has a molecular weight of 362.37 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)pentanoate is sourced from PubChem (CID 139799167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).