sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride

C16H24F7NaO7S — CID 173139828

About sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride

sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride (PubChem CID 173139828) has the molecular formula C16H24F7NaO7S and a molecular weight of 516.40 g/mol. Its IUPAC name is sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride.

Molecular Properties

• Compound Name: sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
• PubChem CID: 173139828
• Molecular Formula: C16H24F7NaO7S
• Molecular Weight: 516.40 g/mol
• Exact Mass: 516.10
• IUPAC Name: sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
• SMILES: CCCCC(CC)COC(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O.[H-].[Na+]
• InChI: InChI=1S/C16H23F7O7S.Na.H/c1-3-5-6-10(4-2)8-29-13(25)11(31(26,27)28)7-12(24)30-9-14(17,18)15(19,20)16(21,22)23;;/h10-11H,3-9H2,1-2H3,(H,26,27,28);;/q;+1;-1
• InChIKey: ZQYLKOTUOPILAT-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?

The IUPAC name of sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride (CID 173139828) is sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride.

What is the SMILES notation for sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?

The canonical SMILES for sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride is CCCCC(CC)COC(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)O.[H-].[Na+].

What is the InChIKey of sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?

The InChIKey is ZQYLKOTUOPILAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F7O7S.Na.H/c1-3-5-6-10(4-2)8-29-13(25)11(31(26,27)28)7-12(24)30-9-14(17,18)15(19,20)16(21,22)23;;/h10-11H,3-9H2,1-2H3,(H,26,27,28);;/q;+1;-1.

What are the key properties of sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?

sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride has a molecular weight of 516.40 g/mol, XLogP of 0.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride is sourced from PubChem (CID 173139828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).