sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride

C20H43F2NaO7SSn — CID 173330805

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride (PubChem CID 173330805) has the molecular formula C20H43F2NaO7SSn and a molecular weight of 607.32 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride.

Molecular Properties

• Compound Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
• PubChem CID: 173330805
• Molecular Formula: C20H43F2NaO7SSn
• Molecular Weight: 607.32 g/mol
• Exact Mass: 608.16
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
• SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.F.F.[H-].[Na+].[SnH2]
• InChI: InChI=1S/C20H38O7S.2FH.Na.Sn.3H/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;;;;;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);2*1H;;;;;/q;;;+1;;;;-1
• InChIKey: AEFDNFHYFBIFBH-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.32
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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;λ2-stannane;dihydrofluoride?

The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride (CID 173330805) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride.

What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride?

The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.F.F.[H-].[Na+].[SnH2].

What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride?

The InChIKey is AEFDNFHYFBIFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.2FH.Na.Sn.3H/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;;;;;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);2*1H;;;;;/q;;;+1;;;;-1.

What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride?

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride has a molecular weight of 607.32 g/mol, XLogP of 0.66, 16 rotatable bonds, 1 hydrogen bond donors, and 6 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;λ2-stannane;dihydrofluoride is sourced from PubChem (CID 173330805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).