2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid

C21H19I3O7S — CID 177131914

About 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid

2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid (PubChem CID 177131914) has the molecular formula C21H19I3O7S and a molecular weight of 796.15 g/mol. Its IUPAC name is 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid
• PubChem CID: 177131914
• Molecular Formula: C21H19I3O7S
• Molecular Weight: 796.15 g/mol
• Exact Mass: 795.80
• IUPAC Name: 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid
• SMILES: O=C(CC1(CC(=O)Oc2cc(I)c(S(=O)(=O)O)c(I)c2)CCCC1)Oc1ccc(I)cc1
• InChI: InChI=1S/C21H19I3O7S/c22-13-3-5-14(6-4-13)30-18(25)11-21(7-1-2-8-21)12-19(26)31-15-9-16(23)20(17(24)10-15)32(27,28)29/h3-6,9-10H,1-2,7-8,11-12H2,(H,27,28,29)
• InChIKey: FZEYWSKNAFDCIX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.15
LogP ≤ 5	5.60
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-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid?

The IUPAC name of 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid (CID 177131914) is 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid is O=C(CC1(CC(=O)Oc2cc(I)c(S(=O)(=O)O)c(I)c2)CCCC1)Oc1ccc(I)cc1.

What is the InChIKey of 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid?

The InChIKey is FZEYWSKNAFDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19I3O7S/c22-13-3-5-14(6-4-13)30-18(25)11-21(7-1-2-8-21)12-19(26)31-15-9-16(23)20(17(24)10-15)32(27,28)29/h3-6,9-10H,1-2,7-8,11-12H2,(H,27,28,29).

What are the key properties of 2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid?

2,6-diiodo-4-[2-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid has a molecular weight of 796.15 g/mol, XLogP of 5.60, 7 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-[1-[2-(4-iodophenoxy)-2-oxoethyl]cyclopentyl]acetyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).