dicalcium;2,3-dihydroxybutanedioate;sulfate

C4H4Ca2O10S — CID 175489646

IUPACdicalcium;2,3-dihydroxybutanedioate;sulfate
SMILESO=C([O-])C(O)C(O)C(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C4H6O6.2Ca.H2O4S/c5-1(3(7)8)2(6)4(9)10;;;1-5(2,3)4/h1-2,5-6H,(H,7,8)(H,9,10);;;(H2,1,2,3,4)/q;2*+2;/p-4
InChIKeyOYYQXEYUOJMHQH-UHFFFAOYSA-J
MW324.29 g/mol
LogP-6.89
Rot. Bonds3

About dicalcium;2,3-dihydroxybutanedioate;sulfate

dicalcium;2,3-dihydroxybutanedioate;sulfate (PubChem CID 175489646) has the molecular formula C4H4Ca2O10S and a molecular weight of 324.29 g/mol. Its IUPAC name is dicalcium;2,3-dihydroxybutanedioate;sulfate.

Molecular Properties

Compound Namedicalcium;2,3-dihydroxybutanedioate;sulfate
PubChem CID175489646
Molecular FormulaC4H4Ca2O10S
Molecular Weight324.29 g/mol
Exact Mass323.88
IUPAC Namedicalcium;2,3-dihydroxybutanedioate;sulfate
SMILESO=C([O-])C(O)C(O)C(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/C4H6O6.2Ca.H2O4S/c5-1(3(7)8)2(6)4(9)10;;;1-5(2,3)4/h1-2,5-6H,(H,7,8)(H,9,10);;;(H2,1,2,3,4)/q;2*+2;/p-4
InChIKeyOYYQXEYUOJMHQH-UHFFFAOYSA-J
XLogP-6.89
TPSA200.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-6.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2,3-dihydroxybutanedioate;iron(6+);disulfate
CID 172847338
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146
calcium;2,3-dihydroxybutanedioate;hydrate
CID 161409159
2,3-dihydroxybutanedioate
CID 19608871
magnesium;sodium;zinc;2,3,4-trihydroxy-4-oxobutanoate;disulfate
CID 172720398
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
azanium;2,3-dihydroxybutanedioate;iron(3+)
CID 22027283
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
dibismuth;tris(2,3-dihydroxybutanedioate);hexahydrate
CID 173203823

Frequently Asked Questions

What is the IUPAC name of dicalcium;2,3-dihydroxybutanedioate;sulfate?
The IUPAC name of dicalcium;2,3-dihydroxybutanedioate;sulfate (CID 175489646) is dicalcium;2,3-dihydroxybutanedioate;sulfate.
What is the SMILES notation for dicalcium;2,3-dihydroxybutanedioate;sulfate?
The canonical SMILES for dicalcium;2,3-dihydroxybutanedioate;sulfate is O=C([O-])C(O)C(O)C(=O)[O-].O=S(=O)([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;2,3-dihydroxybutanedioate;sulfate?
The InChIKey is OYYQXEYUOJMHQH-UHFFFAOYSA-J. The full InChI is InChI=1S/C4H6O6.2Ca.H2O4S/c5-1(3(7)8)2(6)4(9)10;;;1-5(2,3)4/h1-2,5-6H,(H,7,8)(H,9,10);;;(H2,1,2,3,4)/q;2*+2;/p-4.
What are the key properties of dicalcium;2,3-dihydroxybutanedioate;sulfate?
dicalcium;2,3-dihydroxybutanedioate;sulfate has a molecular weight of 324.29 g/mol, XLogP of -6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;2,3-dihydroxybutanedioate;sulfate is sourced from PubChem (CID 175489646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).