2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate

C34H54O9PS- — CID 101180976

About 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate

2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate (PubChem CID 101180976) has the molecular formula C34H54O9PS- and a molecular weight of 669.84 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate
• PubChem CID: 101180976
• Molecular Formula: C34H54O9PS-
• Molecular Weight: 669.84 g/mol
• Exact Mass: 669.32
• IUPAC Name: 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate
• SMILES: CCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCP(CCS(=O)(=O)[O-])c2ccccc2)cc1
• InChI: InChI=1S/C34H55O9PS/c1-2-3-4-5-6-8-11-32-14-16-33(17-15-32)43-27-26-41-23-22-39-19-18-38-20-21-40-24-25-42-28-29-44(30-31-45(35,36)37)34-12-9-7-10-13-34/h7,9-10,12-17H,2-6,8,11,18-31H2,1H3,(H,35,36,37)/p-1
• InChIKey: PLUJIOXSGHLVKX-UHFFFAOYSA-M
• XLogP: 5.40
• TPSA: 112.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.84
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate (CID 101180976) is 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate is CCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCP(CCS(=O)(=O)[O-])c2ccccc2)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate?

The InChIKey is PLUJIOXSGHLVKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H55O9PS/c1-2-3-4-5-6-8-11-32-14-16-33(17-15-32)43-27-26-41-23-22-39-19-18-38-20-21-40-24-25-42-28-29-44(30-31-45(35,36)37)34-12-9-7-10-13-34/h7,9-10,12-17H,2-6,8,11,18-31H2,1H3,(H,35,36,37)/p-1.

What are the key properties of 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate?

2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate has a molecular weight of 669.84 g/mol, XLogP of 5.40, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate is sourced from PubChem (CID 101180976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).