benzyl 2-(trifluoromethylsulfonyloxy)propanoate

C11H11F3O5S — CID 11255392

IUPACbenzyl 2-(trifluoromethylsulfonyloxy)propanoate
SMILESCC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11F3O5S/c1-8(19-20(16,17)11(12,13)14)10(15)18-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyOCZJJSVVVXDQQC-UHFFFAOYSA-N
MW312.26 g/mol
LogP1.98
Rot. Bonds5

About benzyl 2-(trifluoromethylsulfonyloxy)propanoate

benzyl 2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 11255392) has the molecular formula C11H11F3O5S and a molecular weight of 312.26 g/mol. Its IUPAC name is benzyl 2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namebenzyl 2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID11255392
Molecular FormulaC11H11F3O5S
Molecular Weight312.26 g/mol
Exact Mass312.03
IUPAC Namebenzyl 2-(trifluoromethylsulfonyloxy)propanoate
SMILESCC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11F3O5S/c1-8(19-20(16,17)11(12,13)14)10(15)18-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyOCZJJSVVVXDQQC-UHFFFAOYSA-N
XLogP1.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 benzyl 2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of benzyl 2-(trifluoromethylsulfonyloxy)propanoate (CID 11255392) is benzyl 2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for benzyl 2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for benzyl 2-(trifluoromethylsulfonyloxy)propanoate is CC(OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is OCZJJSVVVXDQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-8(19-20(16,17)11(12,13)14)10(15)18-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of benzyl 2-(trifluoromethylsulfonyloxy)propanoate?
benzyl 2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 312.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 11255392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).