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

C16H27F3O6S — CID 139799158

IUPACtert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate
SMILESCCCCCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F3O6S/c1-6-7-8-9-10-15(12(2)20,13(21)25-14(3,4)5)11-24-26(22,23)16(17,18)19/h6-11H2,1-5H3
InChIKeySEDACABFXONZNM-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.74
Rot. Bonds10

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

tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate (PubChem CID 139799158) has the molecular formula C16H27F3O6S and a molecular weight of 404.45 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate
PubChem CID139799158
Molecular FormulaC16H27F3O6S
Molecular Weight404.45 g/mol
Exact Mass404.15
IUPAC Nametert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate
SMILESCCCCCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F3O6S/c1-6-7-8-9-10-15(12(2)20,13(21)25-14(3,4)5)11-24-26(22,23)16(17,18)19/h6-11H2,1-5H3
InChIKeySEDACABFXONZNM-UHFFFAOYSA-N
XLogP3.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)octanoate?
The IUPAC name of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate (CID 139799158) is tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate.
What is the SMILES notation for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate?
The canonical SMILES for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate is CCCCCCC(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)octanoate?
The InChIKey is SEDACABFXONZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O6S/c1-6-7-8-9-10-15(12(2)20,13(21)25-14(3,4)5)11-24-26(22,23)16(17,18)19/h6-11H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate?
tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)octanoate has a molecular weight of 404.45 g/mol, XLogP of 3.74, 10 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)octanoate is sourced from PubChem (CID 139799158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).