iron(2+);iron(3+);methanesulfonate

C5H15Fe2O15S5 — CID 21257627

IUPACiron(2+);iron(3+);methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Fe+2].[Fe+3]
InChIInChI=1S/5CH4O3S.2Fe/c5*1-5(2,3)4;;/h5*1H3,(H,2,3,4);;/q;;;;;+2;+3/p-5
InChIKeyGDVPPJJCCANENQ-UHFFFAOYSA-I
MW587.19 g/mol
LogP-4.20
Rot. Bonds

About iron(2+);iron(3+);methanesulfonate

iron(2+);iron(3+);methanesulfonate (PubChem CID 21257627) has the molecular formula C5H15Fe2O15S5 and a molecular weight of 587.19 g/mol. Its IUPAC name is iron(2+);iron(3+);methanesulfonate.

Molecular Properties

Compound Nameiron(2+);iron(3+);methanesulfonate
PubChem CID21257627
Molecular FormulaC5H15Fe2O15S5
Molecular Weight587.19 g/mol
Exact Mass586.77
IUPAC Nameiron(2+);iron(3+);methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Fe+2].[Fe+3]
InChIInChI=1S/5CH4O3S.2Fe/c5*1-5(2,3)4;;/h5*1H3,(H,2,3,4);;/q;;;;;+2;+3/p-5
InChIKeyGDVPPJJCCANENQ-UHFFFAOYSA-I
XLogP-4.20
TPSA286.00 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.19
LogP ≤ 5-4.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

methanesulfonate;silver
CID 15907847
cadmium(2+);methanesulfonate
CID 15443099
holmium(3+);methanesulfonate
CID 141092776
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CID 18469443
gold(3+);methanesulfonate
CID 140522406
aluminum methanesulfonate
CID 46209605
bismuth;methanesulfonate;tin(4+)
CID 159941826
dipotassium;methanesulfonate;chloride
CID 19881899
cerium(4+);methanesulfonate;dihydroxide;hydrate
CID 173386213
azanylidyneazanium;methanesulfonate
CID 19097166
lithium;methanesulfonate;trifluoroborane
CID 172736333
benzene;ethane;methanesulfonate
CID 90804134

Frequently Asked Questions

What is the IUPAC name of iron(2+);iron(3+);methanesulfonate?
The IUPAC name of iron(2+);iron(3+);methanesulfonate (CID 21257627) is iron(2+);iron(3+);methanesulfonate.
What is the SMILES notation for iron(2+);iron(3+);methanesulfonate?
The canonical SMILES for iron(2+);iron(3+);methanesulfonate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Fe+2].[Fe+3].
What is the InChIKey of iron(2+);iron(3+);methanesulfonate?
The InChIKey is GDVPPJJCCANENQ-UHFFFAOYSA-I. The full InChI is InChI=1S/5CH4O3S.2Fe/c5*1-5(2,3)4;;/h5*1H3,(H,2,3,4);;/q;;;;;+2;+3/p-5.
What are the key properties of iron(2+);iron(3+);methanesulfonate?
iron(2+);iron(3+);methanesulfonate has a molecular weight of 587.19 g/mol, XLogP of -4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);iron(3+);methanesulfonate is sourced from PubChem (CID 21257627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).