2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid

C13H3F4I3O5S — CID 153471718

IUPAC2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H3F4I3O5S/c14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)4-1-3(18)2-5(19)10(4)20/h1-2H,(H,22,23,24)
InChIKeyXPZIKDDZQXCHDD-UHFFFAOYSA-N
MW727.93 g/mol
LogP4.52
Rot. Bonds3

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

2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid (PubChem CID 153471718) has the molecular formula C13H3F4I3O5S and a molecular weight of 727.93 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
PubChem CID153471718
Molecular FormulaC13H3F4I3O5S
Molecular Weight727.93 g/mol
Exact Mass727.68
IUPAC Name2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H3F4I3O5S/c14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)4-1-3(18)2-5(19)10(4)20/h1-2H,(H,22,23,24)
InChIKeyXPZIKDDZQXCHDD-UHFFFAOYSA-N
XLogP4.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.93
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-chloro-5-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 153471634
1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
CID 176596798
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
[bis-phosphanylidene-[2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyphenyl]-λ6-sulfanyl]phosphanide
CID 171721937
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid
CID 176596858
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 146531330
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
CID 153471694
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
CID 177131404
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid (CID 153471718) is 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid?
The InChIKey is XPZIKDDZQXCHDD-UHFFFAOYSA-N. 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)4-1-3(18)2-5(19)10(4)20/h1-2H,(H,22,23,24).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid has a molecular weight of 727.93 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 153471718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).