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

C15H4F4I3O7S- — CID 153471663

IUPAC2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
SMILESO=C(COC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C15H5F4I3O7S/c16-8-10(18)14(30(25,26)27)11(19)9(17)13(8)29-7(23)3-28-15(24)5-1-4(20)2-6(21)12(5)22/h1-2H,3H2,(H,25,26,27)/p-1
InChIKeyMZVZSUBIOJMMOC-UHFFFAOYSA-M
MW784.96 g/mol
LogP3.72
Rot. Bonds5

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

2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate (PubChem CID 153471663) has the molecular formula C15H4F4I3O7S- and a molecular weight of 784.96 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
PubChem CID153471663
Molecular FormulaC15H4F4I3O7S-
Molecular Weight784.96 g/mol
Exact Mass784.68
IUPAC Name2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
SMILESO=C(COC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C15H5F4I3O7S/c16-8-10(18)14(30(25,26)27)11(19)9(17)13(8)29-7(23)3-28-15(24)5-1-4(20)2-6(21)12(5)22/h1-2H,3H2,(H,25,26,27)/p-1
InChIKeyMZVZSUBIOJMMOC-UHFFFAOYSA-M
XLogP3.72
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.96
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
(2,3,5,6-Tetrafluoro-4-oxidoperoxysulfanylphenyl) benzoate
CID 58961905
[2,3,5,6-Tetrafluoro-4-(trioxidanylsulfanyl)phenyl] benzoate
CID 58961906
4-Benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89153408
2,3,4,5-Tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid
CID 118198311
4-(4-Ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate
CID 140660544
1,1-Difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate
CID 140828235
2-(2,3,4,5,6-Pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate
CID 141254572
2,3,5,6-Tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate
CID 153464166
2,3,5,6-Tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonic acid
CID 153464167
4-(2-Acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471565
4-[3-(Cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471567

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate (CID 153471663) is 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate is O=C(COC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The InChIKey is MZVZSUBIOJMMOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H5F4I3O7S/c16-8-10(18)14(30(25,26)27)11(19)9(17)13(8)29-7(23)3-28-15(24)5-1-4(20)2-6(21)12(5)22/h1-2H,3H2,(H,25,26,27)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate has a molecular weight of 784.96 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate is sourced from PubChem (CID 153471663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).