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

C8H14F3NO5S — CID 79793003

IUPAC2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-3-17-4-5-18(15,16)12-7(2,6(13)14)8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyFQDVNUIZGPJOAT-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.35
Rot. Bonds7

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

2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79793003) has the molecular formula C8H14F3NO5S and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79793003
Molecular FormulaC8H14F3NO5S
Molecular Weight293.26 g/mol
Exact Mass293.05
IUPAC Name2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-3-17-4-5-18(15,16)12-7(2,6(13)14)8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14)
InChIKeyFQDVNUIZGPJOAT-UHFFFAOYSA-N
XLogP0.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79793003) is 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCOCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is FQDVNUIZGPJOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO5S/c1-3-17-4-5-18(15,16)12-7(2,6(13)14)8(9,10)11/h12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 293.26 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79793003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).