4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid

C34H56O16S2 — CID 139335910

About 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid

4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid (PubChem CID 139335910) has the molecular formula C34H56O16S2 and a molecular weight of 784.94 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
• PubChem CID: 139335910
• Molecular Formula: C34H56O16S2
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.30
• IUPAC Name: 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCCOCCOCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCOCCOCCCCS(=O)(=O)O
• InChI: InChI=1S/C34H56O16S2/c35-51(36,37)27-5-3-9-41-11-13-43-15-17-45-19-21-47-23-25-49-33-29-31-7-1-2-8-32(31)30-34(33)50-26-24-48-22-20-46-18-16-44-14-12-42-10-4-6-28-52(38,39)40/h1-2,7-8,29-30H,3-6,9-28H2,(H,35,36,37)(H,38,39,40)
• InChIKey: KSDVQXTYKURJKX-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 201.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	3.07
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid (CID 139335910) is 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid is O=S(=O)(O)CCCCOCCOCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCOCCOCCCCS(=O)(=O)O.

What is the InChIKey of 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?

The InChIKey is KSDVQXTYKURJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O16S2/c35-51(36,37)27-5-3-9-41-11-13-43-15-17-45-19-21-47-23-25-49-33-29-31-7-1-2-8-32(31)30-34(33)50-26-24-48-22-20-46-18-16-44-14-12-42-10-4-6-28-52(38,39)40/h1-2,7-8,29-30H,3-6,9-28H2,(H,35,36,37)(H,38,39,40).

What are the key properties of 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid?

4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid has a molecular weight of 784.94 g/mol, XLogP of 3.07, 36 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid is sourced from PubChem (CID 139335910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).