About sodium;butyl sulfate;oxacyclododecane
sodium;butyl sulfate;oxacyclododecane (PubChem CID 23670051) has the molecular formula C15H31NaO5S
and a molecular weight of 346.47 g/mol. Its IUPAC name is sodium;butyl sulfate;oxacyclododecane.
Molecular Properties
| Compound Name | sodium;butyl sulfate;oxacyclododecane |
|---|
| PubChem CID | 23670051 |
|---|
| Molecular Formula | C15H31NaO5S |
|---|
| Molecular Weight | 346.47 g/mol |
|---|
| Exact Mass | 346.18 |
|---|
| IUPAC Name | sodium;butyl sulfate;oxacyclododecane |
|---|
| SMILES | C1CCCCCOCCCCC1.CCCCOS(=O)(=O)[O-].[Na+] |
|---|
| InChI | InChI=1S/C11H22O.C4H10O4S.Na/c1-2-4-6-8-10-12-11-9-7-5-3-1;1-2-3-4-8-9(5,6)7;/h1-11H2;2-4H2,1H3,(H,5,6,7);/q;;+1/p-1 |
|---|
| InChIKey | WRAVHALFNAMRFF-UHFFFAOYSA-M |
|---|
| XLogP | 0.79 |
|---|
| TPSA | 75.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 22 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 346.47 |
| LogP ≤ 5 | 0.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'} |
|---|
Analyze sodium;butyl sulfate;oxacyclododecane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of sodium;butyl sulfate;oxacyclododecane?
The IUPAC name of sodium;butyl sulfate;oxacyclododecane (CID 23670051) is sodium;butyl sulfate;oxacyclododecane.
What is the SMILES notation for sodium;butyl sulfate;oxacyclododecane?
The canonical SMILES for sodium;butyl sulfate;oxacyclododecane is C1CCCCCOCCCCC1.CCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;butyl sulfate;oxacyclododecane?
The InChIKey is WRAVHALFNAMRFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O.C4H10O4S.Na/c1-2-4-6-8-10-12-11-9-7-5-3-1;1-2-3-4-8-9(5,6)7;/h1-11H2;2-4H2,1H3,(H,5,6,7);/q;;+1/p-1.
What are the key properties of sodium;butyl sulfate;oxacyclododecane?
sodium;butyl sulfate;oxacyclododecane has a molecular weight of 346.47 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butyl sulfate;oxacyclododecane is sourced from PubChem (CID 23670051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).