About calcium anthracene-1,2-disulfonate
calcium anthracene-1,2-disulfonate (PubChem CID 166518917) has the molecular formula C14H8CaO6S2
and a molecular weight of 376.42 g/mol. Its IUPAC name is calcium anthracene-1,2-disulfonate.
Molecular Properties
| Compound Name | calcium anthracene-1,2-disulfonate |
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| PubChem CID | 166518917 |
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| Molecular Formula | C14H8CaO6S2 |
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| Molecular Weight | 376.42 g/mol |
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| Exact Mass | 375.94 |
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| IUPAC Name | calcium anthracene-1,2-disulfonate |
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| SMILES | O=S(=O)([O-])c1ccc2cc3ccccc3cc2c1S(=O)(=O)[O-].[Ca+2] |
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| InChI | InChI=1S/C14H10O6S2.Ca/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;/h1-8H,(H,15,16,17)(H,18,19,20);/q;+2/p-2 |
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| InChIKey | NKWMXOFQBWIUJX-UHFFFAOYSA-L |
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| XLogP | 1.42 |
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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 | 23 |
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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 | 376.42 |
| LogP ≤ 5 | 1.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of calcium anthracene-1,2-disulfonate?
The IUPAC name of calcium anthracene-1,2-disulfonate (CID 166518917) is calcium anthracene-1,2-disulfonate.
What is the SMILES notation for calcium anthracene-1,2-disulfonate?
The canonical SMILES for calcium anthracene-1,2-disulfonate is O=S(=O)([O-])c1ccc2cc3ccccc3cc2c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium anthracene-1,2-disulfonate?
The InChIKey is NKWMXOFQBWIUJX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O6S2.Ca/c15-21(16,17)13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)22(18,19)20;/h1-8H,(H,15,16,17)(H,18,19,20);/q;+2/p-2.
What are the key properties of calcium anthracene-1,2-disulfonate?
calcium anthracene-1,2-disulfonate has a molecular weight of 376.42 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium anthracene-1,2-disulfonate is sourced from PubChem (CID 166518917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).