[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate

C13H6F4O5S — CID 58961906

IUPAC[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate
SMILESO=C(Oc1c(F)c(F)c(SOOO)c(F)c1F)c1ccccc1
InChIInChI=1S/C13H6F4O5S/c14-7-9(16)12(23-22-21-19)10(17)8(15)11(7)20-13(18)6-4-2-1-3-5-6/h1-5,19H
InChIKeyAOUWWXQCABBWEJ-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.89
Rot. Bonds5

About [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate

[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate (PubChem CID 58961906) has the molecular formula C13H6F4O5S and a molecular weight of 350.25 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate
PubChem CID58961906
Molecular FormulaC13H6F4O5S
Molecular Weight350.25 g/mol
Exact Mass349.99
IUPAC Name[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate
SMILESO=C(Oc1c(F)c(F)c(SOOO)c(F)c1F)c1ccccc1
InChIInChI=1S/C13H6F4O5S/c14-7-9(16)12(23-22-21-19)10(17)8(15)11(7)20-13(18)6-4-2-1-3-5-6/h1-5,19H
InChIKeyAOUWWXQCABBWEJ-UHFFFAOYSA-N
XLogP3.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate (CID 58961906) is [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate is O=C(Oc1c(F)c(F)c(SOOO)c(F)c1F)c1ccccc1.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate?
The InChIKey is AOUWWXQCABBWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O5S/c14-7-9(16)12(23-22-21-19)10(17)8(15)11(7)20-13(18)6-4-2-1-3-5-6/h1-5,19H.
What are the key properties of [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate?
[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate has a molecular weight of 350.25 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate is sourced from PubChem (CID 58961906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).