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312619-41-3 molecular structure
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iron(3+) ion tris(4-methylbenzene-1-sulfonate) hexahydrate

ChemBase ID: 151150
Molecular Formular: C21H33FeO15S3
Molecular Mass: 677.51772
Monoisotopic Mass: 677.03309586
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].O.O.O.O.O.O.[Fe+3]
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].O.O.O.O.O.O.[Fe+3]
InChI:
InChI=1S/3C7H8O3S.Fe.6H2O/c3*1-6-2-4-7(5-3-6)11(8,9)10;;;;;;;/h3*2-5H,1H3,(H,8,9,10);;6*1H2/q;;;+3;;;;;;/p-3
InChIKey:
FACZRMXNSYHQMG-UHFFFAOYSA-K

Cite this record

CBID:151150 http://www.chembase.cn/molecule-151150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iron(3+) ion tris(4-methylbenzene-1-sulfonate) hexahydrate
IUPAC Traditional name
iron(3+) ion hexahydrate tritosylate
Synonyms
Iron(III) p-toluenesulfonate hexahydrate
对甲苯磺酸铁 六水合物
CAS Number
312619-41-3
EC Number
420-960-8
MDL Number
MFCD00799557
PubChem SID
162245308
24870013
PubChem CID
53442765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
462861 external link Add to cart Please log in.
Data Source Data ID
PubChem 53442765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1372879  H Acceptors
H Donor LogD (pH = 5.5) -0.7088225 
LogD (pH = 7.4) -0.7088248  Log P 1.6675739 
Molar Refractivity 40.6 cm3 Polarizability 16.615282 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
24-26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Grade
technical grade expand Show data source
Linear Formula
(CH3C6H4SO3)3Fe · 6H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 462861 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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