2,3-dihydroxybutanedioate;iron(6+);disulfate

C4H4FeO14S2 — CID 172847338

IUPAC2,3-dihydroxybutanedioate;iron(6+);disulfate
SMILESO=C([O-])C(O)C(O)C(=O)[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+6]
InChIInChI=1S/C4H6O6.Fe.2H2O4S/c5-1(3(7)8)2(6)4(9)10;;2*1-5(2,3)4/h1-2,5-6H,(H,7,8)(H,9,10);;2*(H2,1,2,3,4)/q;+6;;/p-6
InChIKeyXPHJAMVNMJPXJT-UHFFFAOYSA-H
MW396.04 g/mol
LogP-7.47
Rot. Bonds3

About 2,3-dihydroxybutanedioate;iron(6+);disulfate

2,3-dihydroxybutanedioate;iron(6+);disulfate (PubChem CID 172847338) has the molecular formula C4H4FeO14S2 and a molecular weight of 396.04 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioate;iron(6+);disulfate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioate;iron(6+);disulfate
PubChem CID172847338
Molecular FormulaC4H4FeO14S2
Molecular Weight396.04 g/mol
Exact Mass395.84
IUPAC Name2,3-dihydroxybutanedioate;iron(6+);disulfate
SMILESO=C([O-])C(O)C(O)C(=O)[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+6]
InChIInChI=1S/C4H6O6.Fe.2H2O4S/c5-1(3(7)8)2(6)4(9)10;;2*1-5(2,3)4/h1-2,5-6H,(H,7,8)(H,9,10);;2*(H2,1,2,3,4)/q;+6;;/p-6
InChIKeyXPHJAMVNMJPXJT-UHFFFAOYSA-H
XLogP-7.47
TPSA281.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.04
LogP ≤ 5-7.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

dicalcium;2,3-dihydroxybutanedioate;sulfate
CID 175489646
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
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioate;iron(6+);disulfate?
The IUPAC name of 2,3-dihydroxybutanedioate;iron(6+);disulfate (CID 172847338) is 2,3-dihydroxybutanedioate;iron(6+);disulfate.
What is the SMILES notation for 2,3-dihydroxybutanedioate;iron(6+);disulfate?
The canonical SMILES for 2,3-dihydroxybutanedioate;iron(6+);disulfate is O=C([O-])C(O)C(O)C(=O)[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+6].
What is the InChIKey of 2,3-dihydroxybutanedioate;iron(6+);disulfate?
The InChIKey is XPHJAMVNMJPXJT-UHFFFAOYSA-H. The full InChI is InChI=1S/C4H6O6.Fe.2H2O4S/c5-1(3(7)8)2(6)4(9)10;;2*1-5(2,3)4/h1-2,5-6H,(H,7,8)(H,9,10);;2*(H2,1,2,3,4)/q;+6;;/p-6.
What are the key properties of 2,3-dihydroxybutanedioate;iron(6+);disulfate?
2,3-dihydroxybutanedioate;iron(6+);disulfate has a molecular weight of 396.04 g/mol, XLogP of -7.47, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioate;iron(6+);disulfate is sourced from PubChem (CID 172847338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).