calcium;sulfuric acid;diacetate

C4H10CaO12S2 — CID 173099353

IUPACcalcium;sulfuric acid;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=S(=O)(O)O.O=S(=O)(O)O.[Ca+2]
InChIInChI=1S/2C2H4O2.Ca.2H2O4S/c2*1-2(3)4;;2*1-5(2,3)4/h2*1H3,(H,3,4);;2*(H2,1,2,3,4)/q;;+2;;/p-2
InChIKeyVRNYEEKSJFPXHW-UHFFFAOYSA-L
MW354.32 g/mol
LogP-4.17
Rot. Bonds

About calcium;sulfuric acid;diacetate

calcium;sulfuric acid;diacetate (PubChem CID 173099353) has the molecular formula C4H10CaO12S2 and a molecular weight of 354.32 g/mol. Its IUPAC name is calcium;sulfuric acid;diacetate.

Molecular Properties

Compound Namecalcium;sulfuric acid;diacetate
PubChem CID173099353
Molecular FormulaC4H10CaO12S2
Molecular Weight354.32 g/mol
Exact Mass353.92
IUPAC Namecalcium;sulfuric acid;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=S(=O)(O)O.O=S(=O)(O)O.[Ca+2]
InChIInChI=1S/2C2H4O2.Ca.2H2O4S/c2*1-2(3)4;;2*1-5(2,3)4/h2*1H3,(H,3,4);;2*(H2,1,2,3,4)/q;;+2;;/p-2
InChIKeyVRNYEEKSJFPXHW-UHFFFAOYSA-L
XLogP-4.17
TPSA229.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-4.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;sulfuric acid;diacetate?
The IUPAC name of calcium;sulfuric acid;diacetate (CID 173099353) is calcium;sulfuric acid;diacetate.
What is the SMILES notation for calcium;sulfuric acid;diacetate?
The canonical SMILES for calcium;sulfuric acid;diacetate is CC(=O)[O-].CC(=O)[O-].O=S(=O)(O)O.O=S(=O)(O)O.[Ca+2].
What is the InChIKey of calcium;sulfuric acid;diacetate?
The InChIKey is VRNYEEKSJFPXHW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H4O2.Ca.2H2O4S/c2*1-2(3)4;;2*1-5(2,3)4/h2*1H3,(H,3,4);;2*(H2,1,2,3,4)/q;;+2;;/p-2.
What are the key properties of calcium;sulfuric acid;diacetate?
calcium;sulfuric acid;diacetate has a molecular weight of 354.32 g/mol, XLogP of -4.17, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sulfuric acid;diacetate is sourced from PubChem (CID 173099353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).