sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride

C34H65NaO14S2 — CID 173081075

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride (PubChem CID 173081075) has the molecular formula C34H65NaO14S2 and a molecular weight of 785.00 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride
• PubChem CID: 173081075
• Molecular Formula: C34H65NaO14S2
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.37
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride
• SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCC(CC)(CC)OC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[Na+]
• InChI: InChI=1S/C20H38O7S.C14H26O7S.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;1-4-7-8-9-14(5-2,6-3)21-13(17)11(10-12(15)16)22(18,19)20;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);11H,4-10H2,1-3H3,(H,15,16)(H,18,19,20);;/q;;+1;-1
• InChIKey: WJNSTIHVECMTDS-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 224.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride?

The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride (CID 173081075) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride.

What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride?

The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCC(CC)(CC)OC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[Na+].

What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride?

The InChIKey is WJNSTIHVECMTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.C14H26O7S.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;1-4-7-8-9-14(5-2,6-3)21-13(17)11(10-12(15)16)22(18,19)20;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);11H,4-10H2,1-3H3,(H,15,16)(H,18,19,20);;/q;;+1;-1.

What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride?

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride has a molecular weight of 785.00 g/mol, XLogP of 3.67, 27 rotatable bonds, 3 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-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride is sourced from PubChem (CID 173081075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).