About sodium heptadecyl sulfate
sodium heptadecyl sulfate (PubChem CID 23670849) has the molecular formula C17H35NaO4S
and a molecular weight of 358.52 g/mol. Its IUPAC name is sodium heptadecyl sulfate.
Molecular Properties
| Compound Name | sodium heptadecyl sulfate |
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| PubChem CID | 23670849 |
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| Molecular Formula | C17H35NaO4S |
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| Molecular Weight | 358.52 g/mol |
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| Exact Mass | 358.22 |
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| IUPAC Name | sodium heptadecyl sulfate |
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| SMILES | CCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] |
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| InChI | InChI=1S/C17H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20;/h2-17H2,1H3,(H,18,19,20);/q;+1/p-1 |
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| InChIKey | HHURSJAUVYNJBT-UHFFFAOYSA-M |
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| XLogP | 2.34 |
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| TPSA | 66.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 358.52 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of sodium heptadecyl sulfate?
The IUPAC name of sodium heptadecyl sulfate (CID 23670849) is sodium heptadecyl sulfate.
What is the SMILES notation for sodium heptadecyl sulfate?
The canonical SMILES for sodium heptadecyl sulfate is CCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium heptadecyl sulfate?
The InChIKey is HHURSJAUVYNJBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(18,19)20;/h2-17H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium heptadecyl sulfate?
sodium heptadecyl sulfate has a molecular weight of 358.52 g/mol, XLogP of 2.34, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium heptadecyl sulfate is sourced from PubChem (CID 23670849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).