About sodium 2-(4-nonylphenoxy)ethyl sulfate
sodium 2-(4-nonylphenoxy)ethyl sulfate (PubChem CID 18724656) has the molecular formula C17H27NaO5S
and a molecular weight of 366.46 g/mol. Its IUPAC name is sodium 2-(4-nonylphenoxy)ethyl sulfate.
Molecular Properties
| Compound Name | sodium 2-(4-nonylphenoxy)ethyl sulfate |
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| PubChem CID | 18724656 |
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| Molecular Formula | C17H27NaO5S |
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| Molecular Weight | 366.46 g/mol |
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| Exact Mass | 366.15 |
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| IUPAC Name | sodium 2-(4-nonylphenoxy)ethyl sulfate |
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| SMILES | CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])cc1.[Na+] |
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| InChI | InChI=1S/C17H28O5S.Na/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1 |
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| InChIKey | OHESZEZYDPDAIH-UHFFFAOYSA-M |
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| XLogP | 0.84 |
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| TPSA | 75.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 366.46 |
| LogP ≤ 5 | 0.84 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of sodium 2-(4-nonylphenoxy)ethyl sulfate?
The IUPAC name of sodium 2-(4-nonylphenoxy)ethyl sulfate (CID 18724656) is sodium 2-(4-nonylphenoxy)ethyl sulfate.
What is the SMILES notation for sodium 2-(4-nonylphenoxy)ethyl sulfate?
The canonical SMILES for sodium 2-(4-nonylphenoxy)ethyl sulfate is CCCCCCCCCc1ccc(OCCOS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-nonylphenoxy)ethyl sulfate?
The InChIKey is OHESZEZYDPDAIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28O5S.Na/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20;/h10-13H,2-9,14-15H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2-(4-nonylphenoxy)ethyl sulfate?
sodium 2-(4-nonylphenoxy)ethyl sulfate has a molecular weight of 366.46 g/mol, XLogP of 0.84, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-nonylphenoxy)ethyl sulfate is sourced from PubChem (CID 18724656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).