iron(2+);bis(2-nitrobenzenesulfonate)

C12H8FeN2O10S2 — CID 141179187

IUPACiron(2+);bis(2-nitrobenzenesulfonate)
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)[O-].O=[N+]([O-])c1ccccc1S(=O)(=O)[O-].[Fe+2]
InChIInChI=1S/2C6H5NO5S.Fe/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h2*1-4H,(H,10,11,12);/q;;+2/p-2
InChIKeyAOYYZIKVRKKKHJ-UHFFFAOYSA-L
MW460.18 g/mol
LogP1.00
Rot. Bonds4

About iron(2+);bis(2-nitrobenzenesulfonate)

iron(2+);bis(2-nitrobenzenesulfonate) (PubChem CID 141179187) has the molecular formula C12H8FeN2O10S2 and a molecular weight of 460.18 g/mol. Its IUPAC name is iron(2+);bis(2-nitrobenzenesulfonate).

Molecular Properties

Compound Nameiron(2+);bis(2-nitrobenzenesulfonate)
PubChem CID141179187
Molecular FormulaC12H8FeN2O10S2
Molecular Weight460.18 g/mol
Exact Mass459.90
IUPAC Nameiron(2+);bis(2-nitrobenzenesulfonate)
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)[O-].O=[N+]([O-])c1ccccc1S(=O)(=O)[O-].[Fe+2]
InChIInChI=1S/2C6H5NO5S.Fe/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h2*1-4H,(H,10,11,12);/q;;+2/p-2
InChIKeyAOYYZIKVRKKKHJ-UHFFFAOYSA-L
XLogP1.00
TPSA200.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
lithium 2-chloro-3-nitrobenzenesulfonate
CID 101305328
(2-nitrophenyl)sulfonylazanide;uranium
CID 169307604
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
dimethylsulfonio-(2-nitrophenyl)sulfonylazanide
CID 177427762
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
CID 71398625
N'-(2-nitrophenyl)sulfonylbenzenecarboximidamide
CID 2945274
4-amino-3-nitronaphthalene-1-sulfonate
CID 3724521
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(2-nitrobenzenesulfonate)?
The IUPAC name of iron(2+);bis(2-nitrobenzenesulfonate) (CID 141179187) is iron(2+);bis(2-nitrobenzenesulfonate).
What is the SMILES notation for iron(2+);bis(2-nitrobenzenesulfonate)?
The canonical SMILES for iron(2+);bis(2-nitrobenzenesulfonate) is O=[N+]([O-])c1ccccc1S(=O)(=O)[O-].O=[N+]([O-])c1ccccc1S(=O)(=O)[O-].[Fe+2].
What is the InChIKey of iron(2+);bis(2-nitrobenzenesulfonate)?
The InChIKey is AOYYZIKVRKKKHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H5NO5S.Fe/c2*8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h2*1-4H,(H,10,11,12);/q;;+2/p-2.
What are the key properties of iron(2+);bis(2-nitrobenzenesulfonate)?
iron(2+);bis(2-nitrobenzenesulfonate) has a molecular weight of 460.18 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(2-nitrobenzenesulfonate) is sourced from PubChem (CID 141179187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).