calcium;alumanyl sulfate;hydrate

H6Al2CaO9S2 — CID 173123058

IUPACcalcium;alumanyl sulfate;hydrate
SMILESO.O=S(=O)([O-])O[AlH2].O=S(=O)([O-])O[AlH2].[Ca+2]
InChIInChI=1S/2Al.Ca.2H2O4S.H2O.4H/c;;;2*1-5(2,3)4;;;;;/h;;;2*(H2,1,2,3,4);1H2;;;;/q2*+1;+2;;;;;;;/p-4
InChIKeySRCRUSWQBVRCBI-UHFFFAOYSA-J
MW308.22 g/mol
LogP-5.18
Rot. Bonds2

About calcium;alumanyl sulfate;hydrate

calcium;alumanyl sulfate;hydrate (PubChem CID 173123058) has the molecular formula H6Al2CaO9S2 and a molecular weight of 308.22 g/mol. Its IUPAC name is calcium;alumanyl sulfate;hydrate.

Molecular Properties

Compound Namecalcium;alumanyl sulfate;hydrate
PubChem CID173123058
Molecular FormulaH6Al2CaO9S2
Molecular Weight308.22 g/mol
Exact Mass307.87
IUPAC Namecalcium;alumanyl sulfate;hydrate
SMILESO.O=S(=O)([O-])O[AlH2].O=S(=O)([O-])O[AlH2].[Ca+2]
InChIInChI=1S/2Al.Ca.2H2O4S.H2O.4H/c;;;2*1-5(2,3)4;;;;;/h;;;2*(H2,1,2,3,4);1H2;;;;/q2*+1;+2;;;;;;;/p-4
InChIKeySRCRUSWQBVRCBI-UHFFFAOYSA-J
XLogP-5.18
TPSA164.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 5-5.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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dicalcium;hydroxide;sulfate;hydrate
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calcium;silanide;sulfate;dihydrate
CID 175798030
calcium amino sulfate
CID 175022802
molybdenum trisulfate
CID 23513550
sulfate trihydrate
CID 22613957
dicalcium;sulfate
CID 23431966
aluminum;lithium;hydroxy sulfate;hydrate
CID 158565872
sodium;hydroxy sulfate;methane;dihydrate
CID 173150022
bis(iron(3+));trisulfate;tetrahydrate
CID 138961463
bis(iron(3+));trisulfate;henicosahydrate
CID 173056972

Frequently Asked Questions

What is the IUPAC name of calcium;alumanyl sulfate;hydrate?
The IUPAC name of calcium;alumanyl sulfate;hydrate (CID 173123058) is calcium;alumanyl sulfate;hydrate.
What is the SMILES notation for calcium;alumanyl sulfate;hydrate?
The canonical SMILES for calcium;alumanyl sulfate;hydrate is O.O=S(=O)([O-])O[AlH2].O=S(=O)([O-])O[AlH2].[Ca+2].
What is the InChIKey of calcium;alumanyl sulfate;hydrate?
The InChIKey is SRCRUSWQBVRCBI-UHFFFAOYSA-J. The full InChI is InChI=1S/2Al.Ca.2H2O4S.H2O.4H/c;;;2*1-5(2,3)4;;;;;/h;;;2*(H2,1,2,3,4);1H2;;;;/q2*+1;+2;;;;;;;/p-4.
What are the key properties of calcium;alumanyl sulfate;hydrate?
calcium;alumanyl sulfate;hydrate has a molecular weight of 308.22 g/mol, XLogP of -5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;alumanyl sulfate;hydrate is sourced from PubChem (CID 173123058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).