dicalcium;hydride;sulfuric acid;hydrate

H14Ca2O17S4 — CID 173153468

IUPACdicalcium;hydride;sulfuric acid;hydrate
SMILESO.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.H2O.4H/c;;4*1-5(2,3)4;;;;;/h;;4*(H2,1,2,3,4);1H2;;;;/q2*+2;;;;;;4*-1
InChIKeySUVYDHNVKNUCBV-UHFFFAOYSA-N
MW494.52 g/mol
LogP-3.75
Rot. Bonds

About dicalcium;hydride;sulfuric acid;hydrate

dicalcium;hydride;sulfuric acid;hydrate (PubChem CID 173153468) has the molecular formula H14Ca2O17S4 and a molecular weight of 494.52 g/mol. Its IUPAC name is dicalcium;hydride;sulfuric acid;hydrate.

Molecular Properties

Compound Namedicalcium;hydride;sulfuric acid;hydrate
PubChem CID173153468
Molecular FormulaH14Ca2O17S4
Molecular Weight494.52 g/mol
Exact Mass493.84
IUPAC Namedicalcium;hydride;sulfuric acid;hydrate
SMILESO.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.H2O.4H/c;;4*1-5(2,3)4;;;;;/h;;4*(H2,1,2,3,4);1H2;;;;/q2*+2;;;;;;4*-1
InChIKeySUVYDHNVKNUCBV-UHFFFAOYSA-N
XLogP-3.75
TPSA329.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 5-3.75
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

dicalcium;hydride;sulfuric acid;dihydrate
CID 173090602
dicalcium;hydride;sulfuric acid;pentahydrate
CID 173205930
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;hydrate?
The IUPAC name of dicalcium;hydride;sulfuric acid;hydrate (CID 173153468) is dicalcium;hydride;sulfuric acid;hydrate.
What is the SMILES notation for dicalcium;hydride;sulfuric acid;hydrate?
The canonical SMILES for dicalcium;hydride;sulfuric acid;hydrate is 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;hydrate?
The InChIKey is SUVYDHNVKNUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2Ca.4H2O4S.H2O.4H/c;;4*1-5(2,3)4;;;;;/h;;4*(H2,1,2,3,4);1H2;;;;/q2*+2;;;;;;4*-1.
What are the key properties of dicalcium;hydride;sulfuric acid;hydrate?
dicalcium;hydride;sulfuric acid;hydrate has a molecular weight of 494.52 g/mol, XLogP of -3.75, 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;hydrate is sourced from PubChem (CID 173153468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).