4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C13H6F4O5S — CID 89153408

IUPAC4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccccc1
InChIInChI=1S/C13H6F4O5S/c14-7-9(16)12(23(19,20)21)10(17)8(15)11(7)22-13(18)6-4-2-1-3-5-6/h1-5H,(H,19,20,21)
InChIKeyBULYYBDFLFEYMP-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.71
Rot. Bonds3

About 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 89153408) has the molecular formula C13H6F4O5S and a molecular weight of 350.25 g/mol. Its IUPAC name is 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID89153408
Molecular FormulaC13H6F4O5S
Molecular Weight350.25 g/mol
Exact Mass349.99
IUPAC Name4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccccc1
InChIInChI=1S/C13H6F4O5S/c14-7-9(16)12(23(19,20)21)10(17)8(15)11(7)22-13(18)6-4-2-1-3-5-6/h1-5H,(H,19,20,21)
InChIKeyBULYYBDFLFEYMP-UHFFFAOYSA-N
XLogP2.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 89153408) is 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccccc1.
What is the InChIKey of 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is BULYYBDFLFEYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O5S/c14-7-9(16)12(23(19,20)21)10(17)8(15)11(7)22-13(18)6-4-2-1-3-5-6/h1-5H,(H,19,20,21).
What are the key properties of 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 350.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 89153408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).