3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid

C45H84O24S2 — CID 154628139

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (PubChem CID 154628139) has the molecular formula C45H84O24S2 and a molecular weight of 1073.28 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
• PubChem CID: 154628139
• Molecular Formula: C45H84O24S2
• Molecular Weight: 1073.28 g/mol
• Exact Mass: 1072.48
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
• SMILES: Cc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)O)c(OCCOCCOCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)O)c1
• InChI: InChI=1S/C45H84O24S2/c1-43-4-5-44(68-38-36-66-34-32-64-30-28-62-26-24-60-22-20-58-18-16-56-14-12-54-10-8-52-6-2-40-70(46,47)48)45(42-43)69-39-37-67-35-33-65-31-29-63-27-25-61-23-21-59-19-17-57-15-13-55-11-9-53-7-3-41-71(49,50)51/h4-5,42H,2-3,6-41H2,1H3,(H,46,47,48)(H,49,50,51)
• InChIKey: VQQVOCHEBHOALA-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 274.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 58
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.28
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (CID 154628139) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is Cc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)O)c(OCCOCCOCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)O)c1.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

The InChIKey is VQQVOCHEBHOALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84O24S2/c1-43-4-5-44(68-38-36-66-34-32-64-30-28-62-26-24-60-22-20-58-18-16-56-14-12-54-10-8-52-6-2-40-70(46,47)48)45(42-43)69-39-37-67-35-33-65-31-29-63-27-25-61-23-21-59-19-17-57-15-13-55-11-9-53-7-3-41-71(49,50)51/h4-5,42H,2-3,6-41H2,1H3,(H,46,47,48)(H,49,50,51).

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?

3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid has a molecular weight of 1073.28 g/mol, XLogP of 1.57, 58 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 154628139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).