4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid

C20H19I3O8S — CID 176596854

About 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 176596854) has the molecular formula C20H19I3O8S and a molecular weight of 800.14 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 176596854
• Molecular Formula: C20H19I3O8S
• Molecular Weight: 800.14 g/mol
• Exact Mass: 799.79
• IUPAC Name: 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C(C)C)cc1C(=O)OCCOC(=O)c1c(I)cc(I)c(O)c1I
• InChI: InChI=1S/C20H19I3O8S/c1-9(2)11-7-12(10(3)6-15(11)32(27,28)29)19(25)30-4-5-31-20(26)16-13(21)8-14(22)18(24)17(16)23/h6-9,24H,4-5H2,1-3H3,(H,27,28,29)
• InChIKey: ZPGHEMIEPKGCRW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.14
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The IUPAC name of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 176596854) is 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid.

What is the SMILES notation for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The canonical SMILES for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1C(=O)OCCOC(=O)c1c(I)cc(I)c(O)c1I.

What is the InChIKey of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The InChIKey is ZPGHEMIEPKGCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19I3O8S/c1-9(2)11-7-12(10(3)6-15(11)32(27,28)29)19(25)30-4-5-31-20(26)16-13(21)8-14(22)18(24)17(16)23/h6-9,24H,4-5H2,1-3H3,(H,27,28,29).

What are the key properties of 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid?

4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 800.14 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxycarbonyl]-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 176596854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).