3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid

C24H36O12S2 — CID 139335958

About 3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid

3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid (PubChem CID 139335958) has the molecular formula C24H36O12S2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid
• PubChem CID: 139335958
• Molecular Formula: C24H36O12S2
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.16
• IUPAC Name: 3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCCS(=O)(=O)O
• InChI: InChI=1S/C24H36O12S2/c25-37(26,27)17-3-7-31-9-11-33-13-15-35-23-19-21-5-1-2-6-22(21)20-24(23)36-16-14-34-12-10-32-8-4-18-38(28,29)30/h1-2,5-6,19-20H,3-4,7-18H2,(H,25,26,27)(H,28,29,30)
• InChIKey: XPVNIULIKSUDHK-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid (CID 139335958) is 3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCCS(=O)(=O)O.

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

The InChIKey is XPVNIULIKSUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O12S2/c25-37(26,27)17-3-7-31-9-11-33-13-15-35-23-19-21-5-1-2-6-22(21)20-24(23)36-16-14-34-12-10-32-8-4-18-38(28,29)30/h1-2,5-6,19-20H,3-4,7-18H2,(H,25,26,27)(H,28,29,30).

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

3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid has a molecular weight of 580.67 g/mol, XLogP of 2.22, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 139335958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).