iron(2+);bis(4-methylbenzenesulfonate);hexahydrate

C14H26FeO12S2 — CID 15911370

IUPACiron(2+);bis(4-methylbenzenesulfonate);hexahydrate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O.O.O.O.O.[Fe+2]
InChIInChI=1S/2C7H8O3S.Fe.6H2O/c2*1-6-2-4-7(5-3-6)11(8,9)10;;;;;;;/h2*2-5H,1H3,(H,8,9,10);;6*1H2/q;;+2;;;;;;/p-2
InChIKeyPJUMHJODYSZJCG-UHFFFAOYSA-L
MW506.33 g/mol
LogP-3.15
Rot. Bonds2

About iron(2+);bis(4-methylbenzenesulfonate);hexahydrate

iron(2+);bis(4-methylbenzenesulfonate);hexahydrate (PubChem CID 15911370) has the molecular formula C14H26FeO12S2 and a molecular weight of 506.33 g/mol. Its IUPAC name is iron(2+);bis(4-methylbenzenesulfonate);hexahydrate.

Molecular Properties

Compound Nameiron(2+);bis(4-methylbenzenesulfonate);hexahydrate
PubChem CID15911370
Molecular FormulaC14H26FeO12S2
Molecular Weight506.33 g/mol
Exact Mass506.02
IUPAC Nameiron(2+);bis(4-methylbenzenesulfonate);hexahydrate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O.O.O.O.O.[Fe+2]
InChIInChI=1S/2C7H8O3S.Fe.6H2O/c2*1-6-2-4-7(5-3-6)11(8,9)10;;;;;;;/h2*2-5H,1H3,(H,8,9,10);;6*1H2/q;;+2;;;;;;/p-2
InChIKeyPJUMHJODYSZJCG-UHFFFAOYSA-L
XLogP-3.15
TPSA303.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.33
LogP ≤ 5-3.15
H-Bond Donors ≤ 50
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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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(4-methylbenzenesulfonate);hexahydrate?
The IUPAC name of iron(2+);bis(4-methylbenzenesulfonate);hexahydrate (CID 15911370) is iron(2+);bis(4-methylbenzenesulfonate);hexahydrate.
What is the SMILES notation for iron(2+);bis(4-methylbenzenesulfonate);hexahydrate?
The canonical SMILES for iron(2+);bis(4-methylbenzenesulfonate);hexahydrate is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O.O.O.O.O.[Fe+2].
What is the InChIKey of iron(2+);bis(4-methylbenzenesulfonate);hexahydrate?
The InChIKey is PJUMHJODYSZJCG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8O3S.Fe.6H2O/c2*1-6-2-4-7(5-3-6)11(8,9)10;;;;;;;/h2*2-5H,1H3,(H,8,9,10);;6*1H2/q;;+2;;;;;;/p-2.
What are the key properties of iron(2+);bis(4-methylbenzenesulfonate);hexahydrate?
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate has a molecular weight of 506.33 g/mol, XLogP of -3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(4-methylbenzenesulfonate);hexahydrate is sourced from PubChem (CID 15911370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).