sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

C26H51NaO11S — CID 87918776

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (PubChem CID 87918776) has the molecular formula C26H51NaO11S and a molecular weight of 594.74 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

Molecular Properties

• Compound Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
• PubChem CID: 87918776
• Molecular Formula: C26H51NaO11S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.30
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
• SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].OCCOCCOCCO.[Na+]
• InChI: InChI=1S/C20H38O7S.C6H14O4.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;7-1-3-9-5-6-10-4-2-8;/h16-18H,5-15H2,1-4H3,(H,23,24,25);7-8H,1-6H2;/q;;+1/p-1
• InChIKey: VJZOUMWULSZCLQ-UHFFFAOYSA-M
• XLogP: -0.18
• TPSA: 168.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?

The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CID 87918776) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?

The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].OCCOCCOCCO.[Na+].

What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?

The InChIKey is VJZOUMWULSZCLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C6H14O4.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;7-1-3-9-5-6-10-4-2-8;/h16-18H,5-15H2,1-4H3,(H,23,24,25);7-8H,1-6H2;/q;;+1/p-1.

What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol has a molecular weight of 594.74 g/mol, XLogP of -0.18, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 87918776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).