3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid

C8H14F3NO5S — CID 83067949

IUPAC3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
SMILESCC(O)C(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO5S/c1-5(13)6(7(14)15)12-18(16,17)4-2-3-8(9,10)11/h5-6,12-13H,2-4H2,1H3,(H,14,15)
InChIKeyKLEIBTBAUAQGJK-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.08
Rot. Bonds7

About 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid

3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid (PubChem CID 83067949) has the molecular formula C8H14F3NO5S and a molecular weight of 293.26 g/mol. Its IUPAC name is 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
PubChem CID83067949
Molecular FormulaC8H14F3NO5S
Molecular Weight293.26 g/mol
Exact Mass293.05
IUPAC Name3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
SMILESCC(O)C(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO5S/c1-5(13)6(7(14)15)12-18(16,17)4-2-3-8(9,10)11/h5-6,12-13H,2-4H2,1H3,(H,14,15)
InChIKeyKLEIBTBAUAQGJK-UHFFFAOYSA-N
XLogP0.08
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid (CID 83067949) is 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid is CC(O)C(NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
The InChIKey is KLEIBTBAUAQGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO5S/c1-5(13)6(7(14)15)12-18(16,17)4-2-3-8(9,10)11/h5-6,12-13H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid?
3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid has a molecular weight of 293.26 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid is sourced from PubChem (CID 83067949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).