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

C15H25F3O6S — CID 139799170

IUPACtert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate
SMILESCCCCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3O6S/c1-6-7-8-9-14(11(2)19,12(20)24-13(3,4)5)10-23-25(21,22)15(16,17)18/h6-10H2,1-5H3
InChIKeyMJACCFQHCJUPKD-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.35
Rot. Bonds9

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

tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate (PubChem CID 139799170) has the molecular formula C15H25F3O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate
PubChem CID139799170
Molecular FormulaC15H25F3O6S
Molecular Weight390.42 g/mol
Exact Mass390.13
IUPAC Nametert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate
SMILESCCCCCC(COS(=O)(=O)C(F)(F)F)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3O6S/c1-6-7-8-9-14(11(2)19,12(20)24-13(3,4)5)10-23-25(21,22)15(16,17)18/h6-10H2,1-5H3
InChIKeyMJACCFQHCJUPKD-UHFFFAOYSA-N
XLogP3.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.35
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)heptanoate?
The IUPAC name of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate (CID 139799170) is tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate.
What is the SMILES notation for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate?
The canonical SMILES for tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate is CCCCCC(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)heptanoate?
The InChIKey is MJACCFQHCJUPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O6S/c1-6-7-8-9-14(11(2)19,12(20)24-13(3,4)5)10-23-25(21,22)15(16,17)18/h6-10H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate?
tert-butyl 2-acetyl-2-(trifluoromethylsulfonyloxymethyl)heptanoate has a molecular weight of 390.42 g/mol, XLogP of 3.35, 9 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)heptanoate is sourced from PubChem (CID 139799170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).