4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid

C15H11IO7S — CID 170531456

IUPAC4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
SMILESO=C(COC(=O)c1ccc(I)cc1)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H11IO7S/c16-11-3-1-10(2-4-11)15(18)22-9-14(17)23-12-5-7-13(8-6-12)24(19,20)21/h1-8H,9H2,(H,19,20,21)
InChIKeyVLTOKUXYYYBQNF-UHFFFAOYSA-N
MW462.22 g/mol
LogP2.30
Rot. Bonds5

About 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid

4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid (PubChem CID 170531456) has the molecular formula C15H11IO7S and a molecular weight of 462.22 g/mol. Its IUPAC name is 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
PubChem CID170531456
Molecular FormulaC15H11IO7S
Molecular Weight462.22 g/mol
Exact Mass461.93
IUPAC Name4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
SMILESO=C(COC(=O)c1ccc(I)cc1)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H11IO7S/c16-11-3-1-10(2-4-11)15(18)22-9-14(17)23-12-5-7-13(8-6-12)24(19,20)21/h1-8H,9H2,(H,19,20,21)
InChIKeyVLTOKUXYYYBQNF-UHFFFAOYSA-N
XLogP2.30
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.22
LogP ≤ 52.30
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-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531291
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
CID 131871996
CID 131871996
3-[2-(4-ethenylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonic acid
CID 88855119
2-(4-sulfamoylphenoxy)ethyl 4-iodobenzoate
CID 34125400
4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531431
indigane;4-iodobenzenesulfonic acid
CID 173230358
4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170530987
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
CID 173245085
4-[2-(2,3,4,5-tetraiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531246

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid (CID 170531456) is 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid is O=C(COC(=O)c1ccc(I)cc1)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid?
The InChIKey is VLTOKUXYYYBQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO7S/c16-11-3-1-10(2-4-11)15(18)22-9-14(17)23-12-5-7-13(8-6-12)24(19,20)21/h1-8H,9H2,(H,19,20,21).
What are the key properties of 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid?
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid has a molecular weight of 462.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid is sourced from PubChem (CID 170531456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).