2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate

C6H8F3NO5S — CID 90128312

IUPAC2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO5S/c1-4(11)5(12)15-3-2-10-16(13,14)6(7,8)9/h10H,2-3H2,1H3
InChIKeyLNRUXZUUXQZFBY-UHFFFAOYSA-N
MW263.19 g/mol
LogP-0.44
Rot. Bonds5

About 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate

2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate (PubChem CID 90128312) has the molecular formula C6H8F3NO5S and a molecular weight of 263.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate
PubChem CID90128312
Molecular FormulaC6H8F3NO5S
Molecular Weight263.19 g/mol
Exact Mass263.01
IUPAC Name2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO5S/c1-4(11)5(12)15-3-2-10-16(13,14)6(7,8)9/h10H,2-3H2,1H3
InChIKeyLNRUXZUUXQZFBY-UHFFFAOYSA-N
XLogP-0.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate?
The IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate (CID 90128312) is 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate.
What is the SMILES notation for 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate?
The canonical SMILES for 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate is CC(=O)C(=O)OCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate?
The InChIKey is LNRUXZUUXQZFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO5S/c1-4(11)5(12)15-3-2-10-16(13,14)6(7,8)9/h10H,2-3H2,1H3.
What are the key properties of 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate?
2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate has a molecular weight of 263.19 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylamino)ethyl 2-oxopropanoate is sourced from PubChem (CID 90128312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).