About potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide
potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide (PubChem CID 65098285) has the molecular formula C10H14BF3KNO3S
and a molecular weight of 335.20 g/mol. Its IUPAC name is potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide.
Molecular Properties
| Compound Name | potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide |
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| PubChem CID | 65098285 |
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| Molecular Formula | C10H14BF3KNO3S |
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| Molecular Weight | 335.20 g/mol |
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| Exact Mass | 335.04 |
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| IUPAC Name | potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide |
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| SMILES | CCS(=O)(=O)CCCOc1cncc([B-](F)(F)F)c1.[K+] |
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| InChI | InChI=1S/C10H14BF3NO3S.K/c1-2-19(16,17)5-3-4-18-10-6-9(7-15-8-10)11(12,13)14;/h6-8H,2-5H2,1H3;/q-1;+1 |
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| InChIKey | PSVJZFAXTUSEIA-UHFFFAOYSA-N |
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| XLogP | -1.66 |
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| TPSA | 56.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 20 |
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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 | 335.20 |
| LogP ≤ 5 | -1.66 |
| 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': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide?
The IUPAC name of potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide (CID 65098285) is potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide.
What is the SMILES notation for potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide?
The canonical SMILES for potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide is CCS(=O)(=O)CCCOc1cncc([B-](F)(F)F)c1.[K+].
What is the InChIKey of potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide?
The InChIKey is PSVJZFAXTUSEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BF3NO3S.K/c1-2-19(16,17)5-3-4-18-10-6-9(7-15-8-10)11(12,13)14;/h6-8H,2-5H2,1H3;/q-1;+1.
What are the key properties of potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide?
potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide has a molecular weight of 335.20 g/mol, XLogP of -1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide is sourced from PubChem (CID 65098285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).