dicalcium;hydroxide;sulfate;hydrate

H3Ca2O6S+ — CID 160810730

IUPACdicalcium;hydroxide;sulfate;hydrate
SMILESO.O=S(=O)([O-])[O-].[Ca+2].[Ca+2].[OH-]
InChIInChI=1S/2Ca.H2O4S.2H2O/c;;1-5(2,3)4;;/h;;(H2,1,2,3,4);2*1H2/q2*+2;;;/p-3
InChIKeySEGZRVLZTVCFPD-UHFFFAOYSA-K
MW211.24 g/mol
LogP-3.10
Rot. Bonds

About dicalcium;hydroxide;sulfate;hydrate

dicalcium;hydroxide;sulfate;hydrate (PubChem CID 160810730) has the molecular formula H3Ca2O6S+ and a molecular weight of 211.24 g/mol. Its IUPAC name is dicalcium;hydroxide;sulfate;hydrate.

Molecular Properties

Compound Namedicalcium;hydroxide;sulfate;hydrate
PubChem CID160810730
Molecular FormulaH3Ca2O6S+
Molecular Weight211.24 g/mol
Exact Mass210.89
IUPAC Namedicalcium;hydroxide;sulfate;hydrate
SMILESO.O=S(=O)([O-])[O-].[Ca+2].[Ca+2].[OH-]
InChIInChI=1S/2Ca.H2O4S.2H2O/c;;1-5(2,3)4;;/h;;(H2,1,2,3,4);2*1H2/q2*+2;;;/p-3
InChIKeySEGZRVLZTVCFPD-UHFFFAOYSA-K
XLogP-3.10
TPSA141.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dicalcium;hydroxide;sulfate;hydrate?
The IUPAC name of dicalcium;hydroxide;sulfate;hydrate (CID 160810730) is dicalcium;hydroxide;sulfate;hydrate.
What is the SMILES notation for dicalcium;hydroxide;sulfate;hydrate?
The canonical SMILES for dicalcium;hydroxide;sulfate;hydrate is O.O=S(=O)([O-])[O-].[Ca+2].[Ca+2].[OH-].
What is the InChIKey of dicalcium;hydroxide;sulfate;hydrate?
The InChIKey is SEGZRVLZTVCFPD-UHFFFAOYSA-K. The full InChI is InChI=1S/2Ca.H2O4S.2H2O/c;;1-5(2,3)4;;/h;;(H2,1,2,3,4);2*1H2/q2*+2;;;/p-3.
What are the key properties of dicalcium;hydroxide;sulfate;hydrate?
dicalcium;hydroxide;sulfate;hydrate has a molecular weight of 211.24 g/mol, XLogP of -3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydroxide;sulfate;hydrate is sourced from PubChem (CID 160810730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).