About decacalcium;sulfuric acid;decasulfate
decacalcium;sulfuric acid;decasulfate (PubChem CID 173083676) has the molecular formula H60Ca10O160S40
and a molecular weight of 4303.78 g/mol. Its IUPAC name is decacalcium;sulfuric acid;decasulfate.
Molecular Properties
| Compound Name | decacalcium;sulfuric acid;decasulfate |
|---|
| PubChem CID | 173083676 |
|---|
| Molecular Formula | H60Ca10O160S40 |
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| Molecular Weight | 4303.78 g/mol |
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| Exact Mass | 4298.16 |
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| IUPAC Name | decacalcium;sulfuric acid;decasulfate |
|---|
| SMILES | O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] |
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| InChI | InChI=1S/10Ca.40H2O4S/c;;;;;;;;;;40*1-5(2,3)4/h;;;;;;;;;;40*(H2,1,2,3,4)/q10*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-20 |
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| InChIKey | LPIKNYBGNNBECQ-UHFFFAOYSA-A |
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| XLogP | -36.77 |
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| TPSA | 3040.60 Ų |
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| H-Bond Donors | 60 |
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| H-Bond Acceptors | 100 |
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| Rotatable Bonds | |
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| Heavy Atoms | 210 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 4303.78 |
| LogP ≤ 5 | -36.77 |
| H-Bond Donors ≤ 5 | 60 |
| H-Bond Acceptors ≤ 10 | 100 |
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Frequently Asked Questions
What is the IUPAC name of decacalcium;sulfuric acid;decasulfate?
The IUPAC name of decacalcium;sulfuric acid;decasulfate (CID 173083676) is decacalcium;sulfuric acid;decasulfate.
What is the SMILES notation for decacalcium;sulfuric acid;decasulfate?
The canonical SMILES for decacalcium;sulfuric acid;decasulfate is O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of decacalcium;sulfuric acid;decasulfate?
The InChIKey is LPIKNYBGNNBECQ-UHFFFAOYSA-A. The full InChI is InChI=1S/10Ca.40H2O4S/c;;;;;;;;;;40*1-5(2,3)4/h;;;;;;;;;;40*(H2,1,2,3,4)/q10*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-20.
What are the key properties of decacalcium;sulfuric acid;decasulfate?
decacalcium;sulfuric acid;decasulfate has a molecular weight of 4303.78 g/mol, XLogP of -36.77, 0 rotatable bonds, 60 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for decacalcium;sulfuric acid;decasulfate is sourced from PubChem (CID 173083676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).