2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid

C21H11I5O7S — CID 177131585

About 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid

2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid (PubChem CID 177131585) has the molecular formula C21H11I5O7S and a molecular weight of 1041.90 g/mol. Its IUPAC name is 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
• PubChem CID: 177131585
• Molecular Formula: C21H11I5O7S
• Molecular Weight: 1041.90 g/mol
• Exact Mass: 1041.54
• IUPAC Name: 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
• SMILES: Cc1cccc(C(=O)Oc2c(I)cc(I)cc2I)c1C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1
• InChI: InChI=1S/C21H11I5O7S/c1-9-3-2-4-12(20(27)33-18-13(23)5-10(22)6-14(18)24)17(9)21(28)32-11-7-15(25)19(16(26)8-11)34(29,30)31/h2-8H,1H3,(H,29,30,31)
• InChIKey: YPJJNBATFSKGJY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.90
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?

The IUPAC name of 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid (CID 177131585) is 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid is Cc1cccc(C(=O)Oc2c(I)cc(I)cc2I)c1C(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1.

What is the InChIKey of 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?

The InChIKey is YPJJNBATFSKGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11I5O7S/c1-9-3-2-4-12(20(27)33-18-13(23)5-10(22)6-14(18)24)17(9)21(28)32-11-7-15(25)19(16(26)8-11)34(29,30)31/h2-8H,1H3,(H,29,30,31).

What are the key properties of 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?

2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid has a molecular weight of 1041.90 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).