[4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate

C44H40O14S2 — CID 90734010

About [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate

[4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate (PubChem CID 90734010) has the molecular formula C44H40O14S2 and a molecular weight of 856.92 g/mol. Its IUPAC name is [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
• PubChem CID: 90734010
• Molecular Formula: C44H40O14S2
• Molecular Weight: 856.92 g/mol
• Exact Mass: 856.19
• IUPAC Name: [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
• SMILES: COc1ccc(OCCOc2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OCCOCCOc5ccc(S(=O)(=O)c6ccc(O)cc6)cc5)cc4)cc3)c(O)c2)cc1
• InChI: InChI=1S/C44H40O14S2/c1-52-32-4-6-33(7-5-32)56-28-29-57-37-14-23-42(43(46)30-37)44(47)58-36-12-21-41(22-13-36)60(50,51)40-19-10-35(11-20-40)55-27-25-53-24-26-54-34-8-17-39(18-9-34)59(48,49)38-15-2-31(45)3-16-38/h2-23,30,45-46H,24-29H2,1H3
• InChIKey: GYDXKBXNHCEMLE-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 190.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.92
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate?

The IUPAC name of [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate (CID 90734010) is [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate.

What is the SMILES notation for [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate?

The canonical SMILES for [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate is COc1ccc(OCCOc2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OCCOCCOc5ccc(S(=O)(=O)c6ccc(O)cc6)cc5)cc4)cc3)c(O)c2)cc1.

What is the InChIKey of [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate?

The InChIKey is GYDXKBXNHCEMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O14S2/c1-52-32-4-6-33(7-5-32)56-28-29-57-37-14-23-42(43(46)30-37)44(47)58-36-12-21-41(22-13-36)60(50,51)40-19-10-35(11-20-40)55-27-25-53-24-26-54-34-8-17-39(18-9-34)59(48,49)38-15-2-31(45)3-16-38/h2-23,30,45-46H,24-29H2,1H3.

What are the key properties of [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate?

[4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate has a molecular weight of 856.92 g/mol, XLogP of 6.92, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate is sourced from PubChem (CID 90734010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).