2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid

C7H10F3NO5S — CID 54962111

IUPAC2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3NO5S/c1-4(6(13)14)17(15,16)2-5(12)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyKYBFWSMLOVFMFM-UHFFFAOYSA-N
MW277.22 g/mol
LogP-0.45
Rot. Bonds5

About 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid

2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid (PubChem CID 54962111) has the molecular formula C7H10F3NO5S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
PubChem CID54962111
Molecular FormulaC7H10F3NO5S
Molecular Weight277.22 g/mol
Exact Mass277.02
IUPAC Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3NO5S/c1-4(6(13)14)17(15,16)2-5(12)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyKYBFWSMLOVFMFM-UHFFFAOYSA-N
XLogP-0.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid (CID 54962111) is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The InChIKey is KYBFWSMLOVFMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO5S/c1-4(6(13)14)17(15,16)2-5(12)11-3-7(8,9)10/h4H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid has a molecular weight of 277.22 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid is sourced from PubChem (CID 54962111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).