3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid

C7H12F3NO5S — CID 79793189

IUPAC3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid
SMILESCOCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c1-6(5(12)13,7(8,9)10)11-17(14,15)4-3-16-2/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyCRWUPIFZEZIOPP-UHFFFAOYSA-N
MW279.24 g/mol
LogP-0.04
Rot. Bonds6

About 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid (PubChem CID 79793189) has the molecular formula C7H12F3NO5S and a molecular weight of 279.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid
PubChem CID79793189
Molecular FormulaC7H12F3NO5S
Molecular Weight279.24 g/mol
Exact Mass279.04
IUPAC Name3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid
SMILESCOCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c1-6(5(12)13,7(8,9)10)11-17(14,15)4-3-16-2/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyCRWUPIFZEZIOPP-UHFFFAOYSA-N
XLogP-0.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid (CID 79793189) is 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid is COCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid?
The InChIKey is CRWUPIFZEZIOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO5S/c1-6(5(12)13,7(8,9)10)11-17(14,15)4-3-16-2/h11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid has a molecular weight of 279.24 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-methoxyethylsulfonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79793189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).