dialuminum;calcium;hydride;trisulfate

H2Al2CaO12S3 — CID 173168801

IUPACdialuminum;calcium;hydride;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Ca+2].[H-].[H-]
InChIInChI=1S/2Al.Ca.3H2O4S.2H/c;;;3*1-5(2,3)4;;/h;;;3*(H2,1,2,3,4);;/q2*+3;+2;;;;2*-1/p-6
InChIKeyMZBLDFKKMDOQSZ-UHFFFAOYSA-H
MW384.25 g/mol
LogP-4.93
Rot. Bonds

About dialuminum;calcium;hydride;trisulfate

dialuminum;calcium;hydride;trisulfate (PubChem CID 173168801) has the molecular formula H2Al2CaO12S3 and a molecular weight of 384.25 g/mol. Its IUPAC name is dialuminum;calcium;hydride;trisulfate.

Molecular Properties

Compound Namedialuminum;calcium;hydride;trisulfate
PubChem CID173168801
Molecular FormulaH2Al2CaO12S3
Molecular Weight384.25 g/mol
Exact Mass383.80
IUPAC Namedialuminum;calcium;hydride;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Ca+2].[H-].[H-]
InChIInChI=1S/2Al.Ca.3H2O4S.2H/c;;;3*1-5(2,3)4;;/h;;;3*(H2,1,2,3,4);;/q2*+3;+2;;;;2*-1/p-6
InChIKeyMZBLDFKKMDOQSZ-UHFFFAOYSA-H
XLogP-4.93
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 5-4.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dialuminum;calcium;hydride;trisulfate?
The IUPAC name of dialuminum;calcium;hydride;trisulfate (CID 173168801) is dialuminum;calcium;hydride;trisulfate.
What is the SMILES notation for dialuminum;calcium;hydride;trisulfate?
The canonical SMILES for dialuminum;calcium;hydride;trisulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Ca+2].[H-].[H-].
What is the InChIKey of dialuminum;calcium;hydride;trisulfate?
The InChIKey is MZBLDFKKMDOQSZ-UHFFFAOYSA-H. The full InChI is InChI=1S/2Al.Ca.3H2O4S.2H/c;;;3*1-5(2,3)4;;/h;;;3*(H2,1,2,3,4);;/q2*+3;+2;;;;2*-1/p-6.
What are the key properties of dialuminum;calcium;hydride;trisulfate?
dialuminum;calcium;hydride;trisulfate has a molecular weight of 384.25 g/mol, XLogP of -4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;calcium;hydride;trisulfate is sourced from PubChem (CID 173168801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).