2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol

C20H22Br4O8S — CID 139790389

About 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol

2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol (PubChem CID 139790389) has the molecular formula C20H22Br4O8S and a molecular weight of 742.07 g/mol. Its IUPAC name is 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol
• PubChem CID: 139790389
• Molecular Formula: C20H22Br4O8S
• Molecular Weight: 742.07 g/mol
• Exact Mass: 737.78
• IUPAC Name: 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol
• SMILES: O=S(=O)(c1cc(Br)c(OCCOCCO)c(Br)c1)c1cc(Br)c(OCCOCCO)c(Br)c1
• InChI: InChI=1S/C20H22Br4O8S/c21-15-9-13(10-16(22)19(15)31-7-5-29-3-1-25)33(27,28)14-11-17(23)20(18(24)12-14)32-8-6-30-4-2-26/h9-12,25-26H,1-8H2
• InChIKey: JTSMJOCZBYQZPM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.07
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol (CID 139790389) is 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol is O=S(=O)(c1cc(Br)c(OCCOCCO)c(Br)c1)c1cc(Br)c(OCCOCCO)c(Br)c1.

What is the InChIKey of 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol?

The InChIKey is JTSMJOCZBYQZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br4O8S/c21-15-9-13(10-16(22)19(15)31-7-5-29-3-1-25)33(27,28)14-11-17(23)20(18(24)12-14)32-8-6-30-4-2-26/h9-12,25-26H,1-8H2.

What are the key properties of 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol?

2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol has a molecular weight of 742.07 g/mol, XLogP of 4.34, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,6-dibromo-4-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]sulfonylphenoxy]ethoxy]ethanol is sourced from PubChem (CID 139790389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).