About but-3-yn-2-yl methanesulfonate
but-3-yn-2-yl methanesulfonate (PubChem CID 5461178) has the molecular formula C5H8O3S
and a molecular weight of 148.18 g/mol. Its IUPAC name is but-3-yn-2-yl methanesulfonate.
Molecular Properties
| Compound Name | but-3-yn-2-yl methanesulfonate |
|---|
| PubChem CID | 5461178 |
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| Molecular Formula | C5H8O3S |
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| Molecular Weight | 148.18 g/mol |
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| Exact Mass | 148.02 |
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| IUPAC Name | but-3-yn-2-yl methanesulfonate |
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| SMILES | C#CC(C)OS(C)(=O)=O |
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| InChI | InChI=1S/C5H8O3S/c1-4-5(2)8-9(3,6)7/h1,5H,2-3H3 |
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| InChIKey | ZXTGFMXFEMKHHX-UHFFFAOYSA-N |
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| XLogP | -0.02 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 148.18 |
| LogP ≤ 5 | -0.02 |
| 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 methanesulfonate?
The IUPAC name of but-3-yn-2-yl methanesulfonate (CID 5461178) is but-3-yn-2-yl methanesulfonate.
What is the SMILES notation for but-3-yn-2-yl methanesulfonate?
The canonical SMILES for but-3-yn-2-yl methanesulfonate is C#CC(C)OS(C)(=O)=O.
What is the InChIKey of but-3-yn-2-yl methanesulfonate?
The InChIKey is ZXTGFMXFEMKHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-4-5(2)8-9(3,6)7/h1,5H,2-3H3.
What are the key properties of but-3-yn-2-yl methanesulfonate?
but-3-yn-2-yl methanesulfonate has a molecular weight of 148.18 g/mol, XLogP of -0.02, 2 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 methanesulfonate is sourced from PubChem (CID 5461178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).