sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium

C28H47NaO10PS+ — CID 173327042

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium (PubChem CID 173327042) has the molecular formula C28H47NaO10PS+ and a molecular weight of 629.71 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium.

Molecular Properties

• Compound Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium
• PubChem CID: 173327042
• Molecular Formula: C28H47NaO10PS+
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.25
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium
• SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.O=[P+](O)O/C=C/c1ccccc1.[H-].[Na+]
• InChI: InChI=1S/C20H38O7S.C8H7O3P.Na.H/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;9-12(10)11-7-6-8-4-2-1-3-5-8;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1-7H;;/q;;+1;-1/p+1/b;7-6+
• InChIKey: JZYWHRQADSEHAO-MEAFHCEDSA-O
• XLogP: 3.59
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium?

The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium (CID 173327042) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium.

What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium?

The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.O=[P+](O)O/C=C/c1ccccc1.[H-].[Na+].

What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium?

The InChIKey is JZYWHRQADSEHAO-MEAFHCEDSA-O. The full InChI is InChI=1S/C20H38O7S.C8H7O3P.Na.H/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;9-12(10)11-7-6-8-4-2-1-3-5-8;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1-7H;;/q;;+1;-1/p+1/b;7-6+;;.

What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium?

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium has a molecular weight of 629.71 g/mol, XLogP of 3.59, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium is sourced from PubChem (CID 173327042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).