2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid

C16H11I3O7S — CID 134237615

IUPAC2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C16H11I3O7S/c17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24/h1-4,7-8H,5-6H2,(H,22,23,24)
InChIKeyWHZMSXASACASQY-UHFFFAOYSA-N
MW728.04 g/mol
LogP3.76
Rot. Bonds6

About 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid

2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid (PubChem CID 134237615) has the molecular formula C16H11I3O7S and a molecular weight of 728.04 g/mol. Its IUPAC name is 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
PubChem CID134237615
Molecular FormulaC16H11I3O7S
Molecular Weight728.04 g/mol
Exact Mass727.74
IUPAC Name2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C16H11I3O7S/c17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24/h1-4,7-8H,5-6H2,(H,22,23,24)
InChIKeyWHZMSXASACASQY-UHFFFAOYSA-N
XLogP3.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.04
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 159497197
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
CID 171055409
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
CID 58372354
2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 167650780
(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate
CID 146201354
2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid
CID 129061932
2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129061901
2-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 167569413

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid (CID 134237615) is 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.
What is the InChIKey of 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid?
The InChIKey is WHZMSXASACASQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11I3O7S/c17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24/h1-4,7-8H,5-6H2,(H,22,23,24).
What are the key properties of 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid?
2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid has a molecular weight of 728.04 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 134237615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).