2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid

C10H9F3O5S — CID 25242137

IUPAC2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O5S/c1-6(9(14)15)7-2-4-8(5-3-7)18-19(16,17)10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKeyNHVNEQGTEVFGPL-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid

2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid (PubChem CID 25242137) has the molecular formula C10H9F3O5S and a molecular weight of 298.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
PubChem CID25242137
Molecular FormulaC10H9F3O5S
Molecular Weight298.24 g/mol
Exact Mass298.01
IUPAC Name2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O5S/c1-6(9(14)15)7-2-4-8(5-3-7)18-19(16,17)10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKeyNHVNEQGTEVFGPL-UHFFFAOYSA-N
XLogP2.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid (CID 25242137) is 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid is CC(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The InChIKey is NHVNEQGTEVFGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S/c1-6(9(14)15)7-2-4-8(5-3-7)18-19(16,17)10(11,12)13/h2-6H,1H3,(H,14,15).
What are the key properties of 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid has a molecular weight of 298.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 25242137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).