calcium;dilithium;diacetate;sulfate;trihydrate

C4H12CaLi2O11S — CID 173240639

IUPACcalcium;dilithium;diacetate;sulfate;trihydrate
SMILESCC(=O)[O-].CC(=O)[O-].O.O.O.O=S(=O)([O-])[O-].[Ca+2].[Li+].[Li+]
InChIInChI=1S/2C2H4O2.Ca.2Li.H2O4S.3H2O/c2*1-2(3)4;;;;1-5(2,3)4;;;/h2*1H3,(H,3,4);;;;(H2,1,2,3,4);3*1H2/q;;+2;2*+1;;;;/p-4
InChIKeyKLNBCNQUOLEUBK-UHFFFAOYSA-J
MW322.16 g/mol
LogP-12.67
Rot. Bonds

About calcium;dilithium;diacetate;sulfate;trihydrate

calcium;dilithium;diacetate;sulfate;trihydrate (PubChem CID 173240639) has the molecular formula C4H12CaLi2O11S and a molecular weight of 322.16 g/mol. Its IUPAC name is calcium;dilithium;diacetate;sulfate;trihydrate.

Molecular Properties

Compound Namecalcium;dilithium;diacetate;sulfate;trihydrate
PubChem CID173240639
Molecular FormulaC4H12CaLi2O11S
Molecular Weight322.16 g/mol
Exact Mass322.00
IUPAC Namecalcium;dilithium;diacetate;sulfate;trihydrate
SMILESCC(=O)[O-].CC(=O)[O-].O.O.O.O=S(=O)([O-])[O-].[Ca+2].[Li+].[Li+]
InChIInChI=1S/2C2H4O2.Ca.2Li.H2O4S.3H2O/c2*1-2(3)4;;;;1-5(2,3)4;;;/h2*1H3,(H,3,4);;;;(H2,1,2,3,4);3*1H2/q;;+2;2*+1;;;;/p-4
InChIKeyKLNBCNQUOLEUBK-UHFFFAOYSA-J
XLogP-12.67
TPSA255.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 5-12.67
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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Frequently Asked Questions

What is the IUPAC name of calcium;dilithium;diacetate;sulfate;trihydrate?
The IUPAC name of calcium;dilithium;diacetate;sulfate;trihydrate (CID 173240639) is calcium;dilithium;diacetate;sulfate;trihydrate.
What is the SMILES notation for calcium;dilithium;diacetate;sulfate;trihydrate?
The canonical SMILES for calcium;dilithium;diacetate;sulfate;trihydrate is CC(=O)[O-].CC(=O)[O-].O.O.O.O=S(=O)([O-])[O-].[Ca+2].[Li+].[Li+].
What is the InChIKey of calcium;dilithium;diacetate;sulfate;trihydrate?
The InChIKey is KLNBCNQUOLEUBK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C2H4O2.Ca.2Li.H2O4S.3H2O/c2*1-2(3)4;;;;1-5(2,3)4;;;/h2*1H3,(H,3,4);;;;(H2,1,2,3,4);3*1H2/q;;+2;2*+1;;;;/p-4.
What are the key properties of calcium;dilithium;diacetate;sulfate;trihydrate?
calcium;dilithium;diacetate;sulfate;trihydrate has a molecular weight of 322.16 g/mol, XLogP of -12.67, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dilithium;diacetate;sulfate;trihydrate is sourced from PubChem (CID 173240639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).