sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate

C28H49NaO7S — CID 23522406

About sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate

sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate (PubChem CID 23522406) has the molecular formula C28H49NaO7S and a molecular weight of 552.75 g/mol. Its IUPAC name is sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
• PubChem CID: 23522406
• Molecular Formula: C28H49NaO7S
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.31
• IUPAC Name: sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
• SMILES: CCCCCCCCCCCCCc1ccc(OCCOCCOCCOCCCS(=O)(=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C28H50O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-15-17-28(18-16-27)35-25-24-34-23-22-33-21-20-32-19-13-26-36(29,30)31;/h15-18H,2-14,19-26H2,1H3,(H,29,30,31);/q;+1/p-1
• InChIKey: OOTZPNKEMZIQHK-UHFFFAOYSA-M
• XLogP: 2.91
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate?

The IUPAC name of sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate (CID 23522406) is sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate?

The canonical SMILES for sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate is CCCCCCCCCCCCCc1ccc(OCCOCCOCCOCCCS(=O)(=O)[O-])cc1.[Na+].

What is the InChIKey of sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate?

The InChIKey is OOTZPNKEMZIQHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H50O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-15-17-28(18-16-27)35-25-24-34-23-22-33-21-20-32-19-13-26-36(29,30)31;/h15-18H,2-14,19-26H2,1H3,(H,29,30,31);/q;+1/p-1.

What are the key properties of sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate?

sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate has a molecular weight of 552.75 g/mol, XLogP of 2.91, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate is sourced from PubChem (CID 23522406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).