4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid

C10H10F3NO5S — CID 61244977

IUPAC4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid
SMILESO=C(O)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H10F3NO5S/c11-5-1-2-7(9(13)8(5)12)20(18,19)14-6(3-4-15)10(16)17/h1-2,6,14-15H,3-4H2,(H,16,17)
InChIKeyUJYBWGOMQLETNB-UHFFFAOYSA-N
MW313.25 g/mol
LogP0.22
Rot. Bonds6

About 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid

4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid (PubChem CID 61244977) has the molecular formula C10H10F3NO5S and a molecular weight of 313.25 g/mol. Its IUPAC name is 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid
PubChem CID61244977
Molecular FormulaC10H10F3NO5S
Molecular Weight313.25 g/mol
Exact Mass313.02
IUPAC Name4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid
SMILESO=C(O)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H10F3NO5S/c11-5-1-2-7(9(13)8(5)12)20(18,19)14-6(3-4-15)10(16)17/h1-2,6,14-15H,3-4H2,(H,16,17)
InChIKeyUJYBWGOMQLETNB-UHFFFAOYSA-N
XLogP0.22
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid (CID 61244977) is 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid is O=C(O)C(CCO)NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid?
The InChIKey is UJYBWGOMQLETNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5S/c11-5-1-2-7(9(13)8(5)12)20(18,19)14-6(3-4-15)10(16)17/h1-2,6,14-15H,3-4H2,(H,16,17).
What are the key properties of 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid?
4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid has a molecular weight of 313.25 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(2,3,4-trifluorophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 61244977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).