3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid

C8H14F3NO4S — CID 83068251

IUPAC3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-6(5-7(13)14)12-17(15,16)4-2-3-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyCTGLLTUQIOUANX-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.11
Rot. Bonds7

About 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid

3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid (PubChem CID 83068251) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
PubChem CID83068251
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-6(5-7(13)14)12-17(15,16)4-2-3-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyCTGLLTUQIOUANX-UHFFFAOYSA-N
XLogP1.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068615
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289497
(2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
CID 87289535
2-Amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289633
(2S)-3-amino-2-(butylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 88181424
(2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 88182089
2-Amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
CID 123665474
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)butanoic acid
CID 130374952
3-(Tert-butylsulfinylamino)-4,4,4-trifluorobutanoic acid
CID 140228406
2-(2,2,2-Trifluoroethylsulfonylamino)propanoic acid
CID 141012962
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)butanoate
CID 141668260
2-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 144230644

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid (CID 83068251) is 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid is CC(CC(=O)O)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The InChIKey is CTGLLTUQIOUANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-6(5-7(13)14)12-17(15,16)4-2-3-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfonylamino)butanoic acid is sourced from PubChem (CID 83068251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).