2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate

C13H2F4I3O5S- — CID 153464166

IUPAC2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)ccc(I)c1I
InChIInChI=1S/C13H3F4I3O5S/c14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)5-3(18)1-2-4(19)10(5)20/h1-2H,(H,22,23,24)/p-1
InChIKeyAZRZTINFOWEHMW-UHFFFAOYSA-M
MW726.92 g/mol
LogP4.18
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate (PubChem CID 153464166) has the molecular formula C13H2F4I3O5S- and a molecular weight of 726.92 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate
PubChem CID153464166
Molecular FormulaC13H2F4I3O5S-
Molecular Weight726.92 g/mol
Exact Mass726.67
IUPAC Name2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)ccc(I)c1I
InChIInChI=1S/C13H3F4I3O5S/c14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)5-3(18)1-2-4(19)10(5)20/h1-2H,(H,22,23,24)/p-1
InChIKeyAZRZTINFOWEHMW-UHFFFAOYSA-M
XLogP4.18
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.92
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
Sodium 4-((4-(cyanoethynyl)benzoyl)oxy)-2,3,5,6-tetrafluorobenzenesulfonate
CID 101899590
Tetrafluorophenyl 4-fluoro-3-iodobenzoate
CID 167531220
Tetrafluorophenyl iodobenzoate
CID 137554818
Benzenesulfonyl chloride, 4-(benzoyloxy)-
CID 190100
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224
(2,3,5,6-Tetrafluorophenyl) 4-iodobenzoate
CID 15813866
Pentafluorophenyl 4-sulfamoylbenzoate
CID 19096120
4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
(2,3,5,6-Tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate
CID 58961905

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate (CID 153464166) is 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)ccc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate?
The InChIKey is AZRZTINFOWEHMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H3F4I3O5S/c14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)5-3(18)1-2-4(19)10(5)20/h1-2H,(H,22,23,24)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate has a molecular weight of 726.92 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153464166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).