4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid

C6H10F3NO4S — CID 120605755

IUPAC4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c7-6(8,9)4-15(13,14)10-3-1-2-5(11)12/h10H,1-4H2,(H,11,12)
InChIKeyGCWUUBBICLXEIG-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.33
Rot. Bonds6

About 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid

4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid (PubChem CID 120605755) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
PubChem CID120605755
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c7-6(8,9)4-15(13,14)10-3-1-2-5(11)12/h10H,1-4H2,(H,11,12)
InChIKeyGCWUUBBICLXEIG-UHFFFAOYSA-N
XLogP0.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289497
2-Amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289633
2-Amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 87358081
2,2,2-Trifluoroacetic acid;4-(trifluoromethylsulfonylamino)butanoic acid
CID 87783255
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 89124129
4-(Trifluoromethylsulfonyloxyamino)butanoic acid
CID 118203266
2-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 144230644
4-(Ethenylsulfonylamino)butanoic acid
CID 155931132
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
3-(2,2,2-Trifluoroethylsulfamoyl)propanoic acid
CID 28774228
4-(2,2,2-Trifluoroethylsulfamoyl)butanoic acid
CID 28774230

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid (CID 120605755) is 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid is O=C(O)CCCNS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The InChIKey is GCWUUBBICLXEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c7-6(8,9)4-15(13,14)10-3-1-2-5(11)12/h10H,1-4H2,(H,11,12).
What are the key properties of 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid has a molecular weight of 249.21 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid is sourced from PubChem (CID 120605755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).