About but-3-yn-2-yl ethenesulfonate
but-3-yn-2-yl ethenesulfonate (PubChem CID 87856366) has the molecular formula C6H8O3S
and a molecular weight of 160.19 g/mol. Its IUPAC name is but-3-yn-2-yl ethenesulfonate.
Molecular Properties
| Compound Name | but-3-yn-2-yl ethenesulfonate |
|---|
| PubChem CID | 87856366 |
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| Molecular Formula | C6H8O3S |
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| Molecular Weight | 160.19 g/mol |
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| Exact Mass | 160.02 |
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| IUPAC Name | but-3-yn-2-yl ethenesulfonate |
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| SMILES | C#CC(C)OS(=O)(=O)C=C |
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| InChI | InChI=1S/C6H8O3S/c1-4-6(3)9-10(7,8)5-2/h1,5-6H,2H2,3H3 |
|---|
| InChIKey | YZYCGTXHNFDAOL-UHFFFAOYSA-N |
|---|
| XLogP | 0.50 |
|---|
| TPSA | 43.37 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 160.19 |
| LogP ≤ 5 | 0.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of but-3-yn-2-yl ethenesulfonate?
The IUPAC name of but-3-yn-2-yl ethenesulfonate (CID 87856366) is but-3-yn-2-yl ethenesulfonate.
What is the SMILES notation for but-3-yn-2-yl ethenesulfonate?
The canonical SMILES for but-3-yn-2-yl ethenesulfonate is C#CC(C)OS(=O)(=O)C=C.
What is the InChIKey of but-3-yn-2-yl ethenesulfonate?
The InChIKey is YZYCGTXHNFDAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-4-6(3)9-10(7,8)5-2/h1,5-6H,2H2,3H3.
What are the key properties of but-3-yn-2-yl ethenesulfonate?
but-3-yn-2-yl ethenesulfonate has a molecular weight of 160.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl ethenesulfonate is sourced from PubChem (CID 87856366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).