iron(2+);bis(N-methylsulfamate)

C2H8FeN2O6S2 — CID 175322487

IUPACiron(2+);bis(N-methylsulfamate)
SMILESCNS(=O)(=O)[O-].CNS(=O)(=O)[O-].[Fe+2]
InChIInChI=1S/2CH5NO3S.Fe/c2*1-2-6(3,4)5;/h2*2H,1H3,(H,3,4,5);/q;;+2/p-2
InChIKeyVVTAPQDWWGVUHS-UHFFFAOYSA-L
MW276.07 g/mol
LogP-2.67
Rot. Bonds2

About iron(2+);bis(N-methylsulfamate)

iron(2+);bis(N-methylsulfamate) (PubChem CID 175322487) has the molecular formula C2H8FeN2O6S2 and a molecular weight of 276.07 g/mol. Its IUPAC name is iron(2+);bis(N-methylsulfamate).

Molecular Properties

Compound Nameiron(2+);bis(N-methylsulfamate)
PubChem CID175322487
Molecular FormulaC2H8FeN2O6S2
Molecular Weight276.07 g/mol
Exact Mass275.92
IUPAC Nameiron(2+);bis(N-methylsulfamate)
SMILESCNS(=O)(=O)[O-].CNS(=O)(=O)[O-].[Fe+2]
InChIInChI=1S/2CH5NO3S.Fe/c2*1-2-6(3,4)5;/h2*2H,1H3,(H,3,4,5);/q;;+2/p-2
InChIKeyVVTAPQDWWGVUHS-UHFFFAOYSA-L
XLogP-2.67
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(N-methylsulfamate)?
The IUPAC name of iron(2+);bis(N-methylsulfamate) (CID 175322487) is iron(2+);bis(N-methylsulfamate).
What is the SMILES notation for iron(2+);bis(N-methylsulfamate)?
The canonical SMILES for iron(2+);bis(N-methylsulfamate) is CNS(=O)(=O)[O-].CNS(=O)(=O)[O-].[Fe+2].
What is the InChIKey of iron(2+);bis(N-methylsulfamate)?
The InChIKey is VVTAPQDWWGVUHS-UHFFFAOYSA-L. The full InChI is InChI=1S/2CH5NO3S.Fe/c2*1-2-6(3,4)5;/h2*2H,1H3,(H,3,4,5);/q;;+2/p-2.
What are the key properties of iron(2+);bis(N-methylsulfamate)?
iron(2+);bis(N-methylsulfamate) has a molecular weight of 276.07 g/mol, XLogP of -2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(N-methylsulfamate) is sourced from PubChem (CID 175322487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).