About calcium bis(naphthalene-1-sulfonate)
calcium bis(naphthalene-1-sulfonate) (PubChem CID 14917348) has the molecular formula C20H14CaO6S2
and a molecular weight of 454.54 g/mol. Its IUPAC name is calcium bis(naphthalene-1-sulfonate).
Molecular Properties
| Compound Name | calcium bis(naphthalene-1-sulfonate) |
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| PubChem CID | 14917348 |
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| Molecular Formula | C20H14CaO6S2 |
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| Molecular Weight | 454.54 g/mol |
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| Exact Mass | 453.99 |
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| IUPAC Name | calcium bis(naphthalene-1-sulfonate) |
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| SMILES | O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[Ca+2] |
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| InChI | InChI=1S/2C10H8O3S.Ca/c2*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h2*1-7H,(H,11,12,13);/q;;+2/p-2 |
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| InChIKey | CKJFPVNRRHVMKZ-UHFFFAOYSA-L |
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| XLogP | 3.11 |
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| TPSA | 114.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 29 |
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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 | 454.54 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of calcium bis(naphthalene-1-sulfonate)?
The IUPAC name of calcium bis(naphthalene-1-sulfonate) (CID 14917348) is calcium bis(naphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(naphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(naphthalene-1-sulfonate) is O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[Ca+2].
What is the InChIKey of calcium bis(naphthalene-1-sulfonate)?
The InChIKey is CKJFPVNRRHVMKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H8O3S.Ca/c2*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h2*1-7H,(H,11,12,13);/q;;+2/p-2.
What are the key properties of calcium bis(naphthalene-1-sulfonate)?
calcium bis(naphthalene-1-sulfonate) has a molecular weight of 454.54 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(naphthalene-1-sulfonate) is sourced from PubChem (CID 14917348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).