bis(2-hydroxypropanoate);iron(2+);sulfuric acid

C6H12FeO10S — CID 174947898

IUPACbis(2-hydroxypropanoate);iron(2+);sulfuric acid
SMILESCC(O)C(=O)[O-].CC(O)C(=O)[O-].O=S(=O)(O)O.[Fe+2]
InChIInChI=1S/2C3H6O3.Fe.H2O4S/c2*1-2(4)3(5)6;;1-5(2,3)4/h2*2,4H,1H3,(H,5,6);;(H2,1,2,3,4)/q;;+2;/p-2
InChIKeyRQEYYCXRYFQTIL-UHFFFAOYSA-L
MW332.06 g/mol
LogP-4.42
Rot. Bonds2

About bis(2-hydroxypropanoate);iron(2+);sulfuric acid

bis(2-hydroxypropanoate);iron(2+);sulfuric acid (PubChem CID 174947898) has the molecular formula C6H12FeO10S and a molecular weight of 332.06 g/mol. Its IUPAC name is bis(2-hydroxypropanoate);iron(2+);sulfuric acid.

Molecular Properties

Compound Namebis(2-hydroxypropanoate);iron(2+);sulfuric acid
PubChem CID174947898
Molecular FormulaC6H12FeO10S
Molecular Weight332.06 g/mol
Exact Mass331.95
IUPAC Namebis(2-hydroxypropanoate);iron(2+);sulfuric acid
SMILESCC(O)C(=O)[O-].CC(O)C(=O)[O-].O=S(=O)(O)O.[Fe+2]
InChIInChI=1S/2C3H6O3.Fe.H2O4S/c2*1-2(4)3(5)6;;1-5(2,3)4/h2*2,4H,1H3,(H,5,6);;(H2,1,2,3,4)/q;;+2;/p-2
InChIKeyRQEYYCXRYFQTIL-UHFFFAOYSA-L
XLogP-4.42
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.06
LogP ≤ 5-4.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

silver (2R)-2-hydroxypropanoate
CID 14178856
zinc;2-hydroxypropanoate;sulfate
CID 86732976
potassium 2-hydroxypropanoate
CID 23671663
copper bis(2-hydroxypropanoate)
CID 13145
iodanium 2-hydroxypropanoate
CID 158316585
aluminum tris((2R)-2-hydroxypropanoate)
CID 175713416
tris(2-hydroxypropanoate);zirconium(3+)
CID 3048680
bis(2-hydroxypropanoate);nickel(2+)
CID 15920056
2-hydroxypropanoate;tantalum(5+)
CID 172796362
strontium bis(2-hydroxypropanoate)
CID 91886528
gold(3+);tris(2-hydroxypropanoate)
CID 157164422
tris(2-hydroxypropanoate);yttrium(3+)
CID 14619044

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropanoate);iron(2+);sulfuric acid?
The IUPAC name of bis(2-hydroxypropanoate);iron(2+);sulfuric acid (CID 174947898) is bis(2-hydroxypropanoate);iron(2+);sulfuric acid.
What is the SMILES notation for bis(2-hydroxypropanoate);iron(2+);sulfuric acid?
The canonical SMILES for bis(2-hydroxypropanoate);iron(2+);sulfuric acid is CC(O)C(=O)[O-].CC(O)C(=O)[O-].O=S(=O)(O)O.[Fe+2].
What is the InChIKey of bis(2-hydroxypropanoate);iron(2+);sulfuric acid?
The InChIKey is RQEYYCXRYFQTIL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H6O3.Fe.H2O4S/c2*1-2(4)3(5)6;;1-5(2,3)4/h2*2,4H,1H3,(H,5,6);;(H2,1,2,3,4)/q;;+2;/p-2.
What are the key properties of bis(2-hydroxypropanoate);iron(2+);sulfuric acid?
bis(2-hydroxypropanoate);iron(2+);sulfuric acid has a molecular weight of 332.06 g/mol, XLogP of -4.42, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropanoate);iron(2+);sulfuric acid is sourced from PubChem (CID 174947898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).