4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate

C13H6I3O5S- — CID 170531204

IUPAC4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(I)cc(I)cc1I
InChIInChI=1S/C13H7I3O5S/c14-7-5-10(15)12(11(16)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h1-6H,(H,18,19,20)/p-1
InChIKeyICLHTNFUGCJFGZ-UHFFFAOYSA-M
MW654.97 g/mol
LogP3.62
Rot. Bonds3

About 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate

4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate (PubChem CID 170531204) has the molecular formula C13H6I3O5S- and a molecular weight of 654.97 g/mol. Its IUPAC name is 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
PubChem CID170531204
Molecular FormulaC13H6I3O5S-
Molecular Weight654.97 g/mol
Exact Mass654.71
IUPAC Name4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(I)cc(I)cc1I
InChIInChI=1S/C13H7I3O5S/c14-7-5-10(15)12(11(16)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h1-6H,(H,18,19,20)/p-1
InChIKeyICLHTNFUGCJFGZ-UHFFFAOYSA-M
XLogP3.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.97
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170530987
4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531431
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
4-[2-(2,3,4,5-tetraiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531246
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate
CID 177131384
4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530972
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471808
indium(3+);tris(4-iodobenzenesulfonate)
CID 22604169
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate (CID 170531204) is 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])cc1)c1c(I)cc(I)cc1I.
What is the InChIKey of 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate?
The InChIKey is ICLHTNFUGCJFGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H7I3O5S/c14-7-5-10(15)12(11(16)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h1-6H,(H,18,19,20)/p-1.
What are the key properties of 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate?
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate has a molecular weight of 654.97 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 170531204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).