About sodium 1-methoxy-1-oxotetradecane-2-sulfonate
sodium 1-methoxy-1-oxotetradecane-2-sulfonate (PubChem CID 23691032) has the molecular formula C15H29NaO5S
and a molecular weight of 344.45 g/mol. Its IUPAC name is sodium 1-methoxy-1-oxotetradecane-2-sulfonate.
Molecular Properties
| Compound Name | sodium 1-methoxy-1-oxotetradecane-2-sulfonate |
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| PubChem CID | 23691032 |
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| Molecular Formula | C15H29NaO5S |
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| Molecular Weight | 344.45 g/mol |
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| Exact Mass | 344.16 |
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| IUPAC Name | sodium 1-methoxy-1-oxotetradecane-2-sulfonate |
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| SMILES | CCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+] |
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| InChI | InChI=1S/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(16)20-2)21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1 |
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| InChIKey | NPNCUQAIXIQSKQ-UHFFFAOYSA-M |
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| XLogP | 0.39 |
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| TPSA | 83.50 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 | 22 |
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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 | 344.45 |
| LogP ≤ 5 | 0.39 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of sodium 1-methoxy-1-oxotetradecane-2-sulfonate?
The IUPAC name of sodium 1-methoxy-1-oxotetradecane-2-sulfonate (CID 23691032) is sodium 1-methoxy-1-oxotetradecane-2-sulfonate.
What is the SMILES notation for sodium 1-methoxy-1-oxotetradecane-2-sulfonate?
The canonical SMILES for sodium 1-methoxy-1-oxotetradecane-2-sulfonate is CCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-methoxy-1-oxotetradecane-2-sulfonate?
The InChIKey is NPNCUQAIXIQSKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(16)20-2)21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 1-methoxy-1-oxotetradecane-2-sulfonate?
sodium 1-methoxy-1-oxotetradecane-2-sulfonate has a molecular weight of 344.45 g/mol, XLogP of 0.39, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methoxy-1-oxotetradecane-2-sulfonate is sourced from PubChem (CID 23691032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).