calcium;sulfuric acid;carbonate;hydrate

CH4CaO8S — CID 174937969

IUPACcalcium;sulfuric acid;carbonate;hydrate
SMILESO.O=C([O-])[O-].O=S(=O)(O)O.[Ca+2]
InChIInChI=1S/CH2O3.Ca.H2O4S.H2O/c2-1(3)4;;1-5(2,3)4;/h(H2,2,3,4);;(H2,1,2,3,4);1H2/q;+2;;/p-2
InChIKeyCUDQKBOPMPNFAC-UHFFFAOYSA-L
MW216.18 g/mol
LogP-4.31
Rot. Bonds

About calcium;sulfuric acid;carbonate;hydrate

calcium;sulfuric acid;carbonate;hydrate (PubChem CID 174937969) has the molecular formula CH4CaO8S and a molecular weight of 216.18 g/mol. Its IUPAC name is calcium;sulfuric acid;carbonate;hydrate.

Molecular Properties

Compound Namecalcium;sulfuric acid;carbonate;hydrate
PubChem CID174937969
Molecular FormulaCH4CaO8S
Molecular Weight216.18 g/mol
Exact Mass215.93
IUPAC Namecalcium;sulfuric acid;carbonate;hydrate
SMILESO.O=C([O-])[O-].O=S(=O)(O)O.[Ca+2]
InChIInChI=1S/CH2O3.Ca.H2O4S.H2O/c2-1(3)4;;1-5(2,3)4;/h(H2,2,3,4);;(H2,1,2,3,4);1H2/q;+2;;/p-2
InChIKeyCUDQKBOPMPNFAC-UHFFFAOYSA-L
XLogP-4.31
TPSA169.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 5-4.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze calcium;sulfuric acid;carbonate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

magnesium;sulfuric acid;carbonate
CID 174916086
calcium;carbonate;hydrate
CID 23282065
calcium;sulfuric acid;diacetate
CID 173099353
cesium;lithium;carbonate;hydrate
CID 174795511
dicalcium;hydride;sulfuric acid;pentahydrate
CID 173205930
dicalcium;hydride;sulfuric acid;dihydrate
CID 173090602
dicalcium;hydride;sulfuric acid;hydrate
CID 173153468
calcium;lithium;sodium;dicarbonate
CID 140564969
sulfuric acid;tridecahydrate
CID 71366893
calcium;manganese(2+);carbonate;sulfate
CID 161081883
tetrasodium;carbonate;sulfate;hydrate
CID 86598986
calcium;strontium;carbonate;sulfate
CID 141433179

Frequently Asked Questions

What is the IUPAC name of calcium;sulfuric acid;carbonate;hydrate?
The IUPAC name of calcium;sulfuric acid;carbonate;hydrate (CID 174937969) is calcium;sulfuric acid;carbonate;hydrate.
What is the SMILES notation for calcium;sulfuric acid;carbonate;hydrate?
The canonical SMILES for calcium;sulfuric acid;carbonate;hydrate is O.O=C([O-])[O-].O=S(=O)(O)O.[Ca+2].
What is the InChIKey of calcium;sulfuric acid;carbonate;hydrate?
The InChIKey is CUDQKBOPMPNFAC-UHFFFAOYSA-L. The full InChI is InChI=1S/CH2O3.Ca.H2O4S.H2O/c2-1(3)4;;1-5(2,3)4;/h(H2,2,3,4);;(H2,1,2,3,4);1H2/q;+2;;/p-2.
What are the key properties of calcium;sulfuric acid;carbonate;hydrate?
calcium;sulfuric acid;carbonate;hydrate has a molecular weight of 216.18 g/mol, XLogP of -4.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sulfuric acid;carbonate;hydrate is sourced from PubChem (CID 174937969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).