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

C14H23F3O6S — CID 139799163

IUPACtert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate
SMILESCCCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3O6S/c1-6-7-8-13(10(2)18,11(19)23-12(3,4)5)9-22-24(20,21)14(15,16)17/h6-9H2,1-5H3
InChIKeyUQYDEYZPACQNNT-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.96
Rot. Bonds8

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

tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate (PubChem CID 139799163) has the molecular formula C14H23F3O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate
PubChem CID139799163
Molecular FormulaC14H23F3O6S
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Nametert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate
SMILESCCCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3O6S/c1-6-7-8-13(10(2)18,11(19)23-12(3,4)5)9-22-24(20,21)14(15,16)17/h6-9H2,1-5H3
InChIKeyUQYDEYZPACQNNT-UHFFFAOYSA-N
XLogP2.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.96
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)hexanoate?
The IUPAC name of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate (CID 139799163) is tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate.
What is the SMILES notation for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate?
The canonical SMILES for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate is CCCCC(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)hexanoate?
The InChIKey is UQYDEYZPACQNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O6S/c1-6-7-8-13(10(2)18,11(19)23-12(3,4)5)9-22-24(20,21)14(15,16)17/h6-9H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate?
tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)hexanoate has a molecular weight of 376.39 g/mol, XLogP of 2.96, 8 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)hexanoate is sourced from PubChem (CID 139799163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).