4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid

C13H8I2O6S — CID 171055409

IUPAC4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
SMILESO=C(Oc1c(I)cc(O)cc1I)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H8I2O6S/c14-10-5-8(16)6-11(15)12(10)21-13(17)7-1-3-9(4-2-7)22(18,19)20/h1-6,16H,(H,18,19,20)
InChIKeyICURBSGQLDZNGH-UHFFFAOYSA-N
MW546.08 g/mol
LogP3.07
Rot. Bonds3

About 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid

4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid (PubChem CID 171055409) has the molecular formula C13H8I2O6S and a molecular weight of 546.08 g/mol. Its IUPAC name is 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
PubChem CID171055409
Molecular FormulaC13H8I2O6S
Molecular Weight546.08 g/mol
Exact Mass545.81
IUPAC Name4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
SMILESO=C(Oc1c(I)cc(O)cc1I)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H8I2O6S/c14-10-5-8(16)6-11(15)12(10)21-13(17)7-1-3-9(4-2-7)22(18,19)20/h1-6,16H,(H,18,19,20)
InChIKeyICURBSGQLDZNGH-UHFFFAOYSA-N
XLogP3.07
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.08
LogP ≤ 53.07
H-Bond Donors ≤ 52
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
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 134237615
[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate
CID 57016981
(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate
CID 146201354
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
CID 159433039
(2,6-diiodophenyl) benzoate;phenol
CID 157230228
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456
4-[2-(3,5-dihydroxyphenyl)ethenyl]benzenesulfonic acid
CID 173073405
CID 131880553
CID 131880553
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
4-[4-(1-sulfanylprop-2-enyl)phenoxy]carbonylbenzenesulfonic acid
CID 123143176

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid?
The IUPAC name of 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid (CID 171055409) is 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid.
What is the SMILES notation for 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid?
The canonical SMILES for 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid is O=C(Oc1c(I)cc(O)cc1I)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid?
The InChIKey is ICURBSGQLDZNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2O6S/c14-10-5-8(16)6-11(15)12(10)21-13(17)7-1-3-9(4-2-7)22(18,19)20/h1-6,16H,(H,18,19,20).
What are the key properties of 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid?
4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid has a molecular weight of 546.08 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid is sourced from PubChem (CID 171055409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).