4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid

C8H5F3O5S — CID 15510228

IUPAC4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C8H5F3O5S/c9-8(10,11)7(12)16-5-1-3-6(4-2-5)17(13,14)15/h1-4H,(H,13,14,15)
InChIKeyFNJFGGHFEHLZIS-UHFFFAOYSA-N
MW270.18 g/mol
LogP1.40
Rot. Bonds2

About 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid

4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid (PubChem CID 15510228) has the molecular formula C8H5F3O5S and a molecular weight of 270.18 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid
PubChem CID15510228
Molecular FormulaC8H5F3O5S
Molecular Weight270.18 g/mol
Exact Mass269.98
IUPAC Name4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C8H5F3O5S/c9-8(10,11)7(12)16-5-1-3-6(4-2-5)17(13,14)15/h1-4H,(H,13,14,15)
InChIKeyFNJFGGHFEHLZIS-UHFFFAOYSA-N
XLogP1.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid?
The IUPAC name of 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid (CID 15510228) is 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid?
The canonical SMILES for 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid?
The InChIKey is FNJFGGHFEHLZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O5S/c9-8(10,11)7(12)16-5-1-3-6(4-2-5)17(13,14)15/h1-4H,(H,13,14,15).
What are the key properties of 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid?
4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid has a molecular weight of 270.18 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroacetyl)oxybenzenesulfonic acid is sourced from PubChem (CID 15510228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).