dicalcium;hydride;sulfuric acid;pentahydrate

H22Ca2O21S4 — CID 173205930

IUPACdicalcium;hydride;sulfuric acid;pentahydrate
SMILESO.O.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].[H-].[H-].[H-].[H-]
InChIInChI=1S/2Ca.4H2O4S.5H2O.4H/c;;4*1-5(2,3)4;;;;;;;;;/h;;4*(H2,1,2,3,4);5*1H2;;;;/q2*+2;;;;;;;;;;4*-1
InChIKeyUIAMOAHOUIGIQX-UHFFFAOYSA-N
MW566.58 g/mol
LogP-7.05
Rot. Bonds

About dicalcium;hydride;sulfuric acid;pentahydrate

dicalcium;hydride;sulfuric acid;pentahydrate (PubChem CID 173205930) has the molecular formula H22Ca2O21S4 and a molecular weight of 566.58 g/mol. Its IUPAC name is dicalcium;hydride;sulfuric acid;pentahydrate.

Molecular Properties

Compound Namedicalcium;hydride;sulfuric acid;pentahydrate
PubChem CID173205930
Molecular FormulaH22Ca2O21S4
Molecular Weight566.58 g/mol
Exact Mass565.88
IUPAC Namedicalcium;hydride;sulfuric acid;pentahydrate
SMILESO.O.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].[H-].[H-].[H-].[H-]
InChIInChI=1S/2Ca.4H2O4S.5H2O.4H/c;;4*1-5(2,3)4;;;;;;;;;/h;;4*(H2,1,2,3,4);5*1H2;;;;/q2*+2;;;;;;;;;;4*-1
InChIKeyUIAMOAHOUIGIQX-UHFFFAOYSA-N
XLogP-7.05
TPSA455.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 5-7.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 173090602
dicalcium;hydride;sulfuric acid;hydrate
CID 173153468
tricalcium;alumane;hydride;sulfuric acid;hydrate
CID 175130797
dicalcium;azane;hydride;sulfuric acid;hydrate;hydrochloride
CID 174417210
dicalcium;hydride;sulfuric acid;hydrochloride
CID 173127277
lithium;sodium;hydride;sulfuric acid;dihydrate
CID 174867340
calcium;hydride;sulfuric acid;hydrochloride
CID 173159750
dipotassium;hydride;sulfuric acid;hydrate
CID 173076928
potassium;hydride;sulfuric acid;dodecahydrate
CID 173335456
sulfuric acid;tridecahydrate
CID 71366893
calcium;magnesium;hydride;hypochlorous acid;sulfuric acid;hydrate
CID 173156275
calcium;barium(2+);hydride;sulfuric acid;zinc
CID 174925769

Frequently Asked Questions

What is the IUPAC name of dicalcium;hydride;sulfuric acid;pentahydrate?
The IUPAC name of dicalcium;hydride;sulfuric acid;pentahydrate (CID 173205930) is dicalcium;hydride;sulfuric acid;pentahydrate.
What is the SMILES notation for dicalcium;hydride;sulfuric acid;pentahydrate?
The canonical SMILES for dicalcium;hydride;sulfuric acid;pentahydrate is O.O.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].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;hydride;sulfuric acid;pentahydrate?
The InChIKey is UIAMOAHOUIGIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2Ca.4H2O4S.5H2O.4H/c;;4*1-5(2,3)4;;;;;;;;;/h;;4*(H2,1,2,3,4);5*1H2;;;;/q2*+2;;;;;;;;;;4*-1.
What are the key properties of dicalcium;hydride;sulfuric acid;pentahydrate?
dicalcium;hydride;sulfuric acid;pentahydrate has a molecular weight of 566.58 g/mol, XLogP of -7.05, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydride;sulfuric acid;pentahydrate is sourced from PubChem (CID 173205930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).