4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid

C37H68O13S — CID 161490776

About 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid

4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid (PubChem CID 161490776) has the molecular formula C37H68O13S and a molecular weight of 753.00 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
• PubChem CID: 161490776
• Molecular Formula: C37H68O13S
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.44
• IUPAC Name: 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
• SMILES: CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCS(=O)(=O)O)cc1
• InChI: InChI=1S/C37H68O13S/c1-2-3-4-5-6-7-8-11-36-12-14-37(15-13-36)50-34-33-49-32-31-48-30-29-47-28-27-46-26-25-45-24-23-44-22-21-43-20-19-42-18-17-41-16-9-10-35-51(38,39)40/h12-15H,2-11,16-35H2,1H3,(H,38,39,40)
• InChIKey: UQTDOKLVYNGOTP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 146.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid (CID 161490776) is 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid is CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCS(=O)(=O)O)cc1.

What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?

The InChIKey is UQTDOKLVYNGOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O13S/c1-2-3-4-5-6-7-8-11-36-12-14-37(15-13-36)50-34-33-49-32-31-48-30-29-47-28-27-46-26-25-45-24-23-44-22-21-43-20-19-42-18-17-41-16-9-10-35-51(38,39)40/h12-15H,2-11,16-35H2,1H3,(H,38,39,40).

What are the key properties of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?

4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid has a molecular weight of 753.00 g/mol, XLogP of 5.18, 41 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid is sourced from PubChem (CID 161490776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).