4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate

C16H6Cl2I3O7S- — CID 177131562

About 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate

4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate (PubChem CID 177131562) has the molecular formula C16H6Cl2I3O7S- and a molecular weight of 793.90 g/mol. Its IUPAC name is 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
• PubChem CID: 177131562
• Molecular Formula: C16H6Cl2I3O7S-
• Molecular Weight: 793.90 g/mol
• Exact Mass: 792.64
• IUPAC Name: 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
• SMILES: O=C(Oc1ccc(I)cc1)/C(Cl)=C(/Cl)C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
• InChI: InChI=1S/C16H7Cl2I3O7S/c17-12(15(22)27-8-3-1-7(19)2-4-8)13(18)16(23)28-9-5-10(20)14(11(21)6-9)29(24,25)26/h1-6H,(H,24,25,26)/p-1/b13-12-
• InChIKey: PQPCOMHJBCGOKB-SEYXRHQNSA-M
• XLogP: 4.60
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.90
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate?

The IUPAC name of 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate (CID 177131562) is 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate.

What is the SMILES notation for 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate?

The canonical SMILES for 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate is O=C(Oc1ccc(I)cc1)/C(Cl)=C(/Cl)C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1.

What is the InChIKey of 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate?

The InChIKey is PQPCOMHJBCGOKB-SEYXRHQNSA-M. The full InChI is InChI=1S/C16H7Cl2I3O7S/c17-12(15(22)27-8-3-1-7(19)2-4-8)13(18)16(23)28-9-5-10(20)14(11(21)6-9)29(24,25)26/h1-6H,(H,24,25,26)/p-1/b13-12-.

What are the key properties of 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate?

4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate has a molecular weight of 793.90 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate is sourced from PubChem (CID 177131562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).