(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate

C13H5F4O5S- — CID 58961905

IUPAC(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate
SMILESO=C(Oc1c(F)c(F)c(SOO[O-])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/p-1
InChIKeyAOUWWXQCABBWEJ-UHFFFAOYSA-M
MW349.24 g/mol
LogP2.69
Rot. Bonds5

About (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate

(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate (PubChem CID 58961905) has the molecular formula C13H5F4O5S- and a molecular weight of 349.24 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate
PubChem CID58961905
Molecular FormulaC13H5F4O5S-
Molecular Weight349.24 g/mol
Exact Mass348.98
IUPAC Name(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate
SMILESO=C(Oc1c(F)c(F)c(SOO[O-])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/p-1
InChIKeyAOUWWXQCABBWEJ-UHFFFAOYSA-M
XLogP2.69
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
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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Related Compounds

Phenyl benzoate
CID 7169
Phenyl 2-fluorobenzoate
CID 530855
Phenyl 4-fluorobenzoate
CID 530860
Phenol, 2,3,4,5,6-pentafluoro-, 1-benzoate
CID 11011649
3-Fluorobenzoic acid, phenyl ester
CID 530866
2,4-Difluorobenzoic acid, phenyl ester
CID 68409467
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
Sodium 4-((4-(cyanoethynyl)benzoyl)oxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 101899590
4-Fluorophenyl 4-fluorobenzoate
CID 2338770
4-Fluorophenyl benzoate
CID 279735
Phenyl pentafluorobenzoate
CID 4860739
2,4-Difluorophenyl 4-methylbenzoate
CID 23391162

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate (CID 58961905) is (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate is O=C(Oc1c(F)c(F)c(SOO[O-])c(F)c1F)c1ccccc1.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate?
The InChIKey is AOUWWXQCABBWEJ-UHFFFAOYSA-M. 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/p-1.
What are the key properties of (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate?
(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate has a molecular weight of 349.24 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate is sourced from PubChem (CID 58961905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).