sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate

C22H41NaO7S — CID 132556009

IUPACsodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H42O7S.Na/c1-5-7-9-11-13-15-18(3)28-21(23)17-20(30(25,26)27)22(24)29-19(4)16-14-12-10-8-6-2;/h18-20H,5-17H2,1-4H3,(H,25,26,27);/q;+1/p-1
InChIKeyCZWGBVGWYQATQX-UHFFFAOYSA-M
MW472.62 g/mol
LogP1.88
Rot. Bonds18

About sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate

sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 132556009) has the molecular formula C22H41NaO7S and a molecular weight of 472.62 g/mol. Its IUPAC name is sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate
PubChem CID132556009
Molecular FormulaC22H41NaO7S
Molecular Weight472.62 g/mol
Exact Mass472.25
IUPAC Namesodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H42O7S.Na/c1-5-7-9-11-13-15-18(3)28-21(23)17-20(30(25,26)27)22(24)29-19(4)16-14-12-10-8-6-2;/h18-20H,5-17H2,1-4H3,(H,25,26,27);/q;+1/p-1
InChIKeyCZWGBVGWYQATQX-UHFFFAOYSA-M
XLogP1.88
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate (CID 132556009) is sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate is CCCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is CZWGBVGWYQATQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42O7S.Na/c1-5-7-9-11-13-15-18(3)28-21(23)17-20(30(25,26)27)22(24)29-19(4)16-14-12-10-8-6-2;/h18-20H,5-17H2,1-4H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate?
sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 472.62 g/mol, XLogP of 1.88, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-di(nonan-2-yloxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 132556009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).