NP-MRD: Showing NP-Card for Iron(III) sulfate (Fe2(SO4)3) (NP0337663)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 11:49:52 UTC

Updated at

2024-09-11 11:49:52 UTC

NP-MRD ID

NP0337663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Iron(III) sulfate (Fe2(SO4)3)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241218112D          

 17 12  0  0  0  0            999 V2000
   -3.3821   -1.7733    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.6184    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.5571   -3.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.8459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3821   -2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5571   -2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.2883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.2883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1346   -0.2883    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3096    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    2.8459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1346    2.8459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3096    3.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  8   1   3   2   3   5  -1   6  -1  10  -1  11  -1  15  -1  16  -1
M  END
> <DATABASE_ID>
NP0337663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6

> <INCHI_KEY>
RUTXIHLAWFEWGM-UHFFFAOYSA-H

> <FORMULA>
Fe2O12S3

> <MOLECULAR_WEIGHT>
399.878

> <EXACT_MASS>
399.7250718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80529087763678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiron(3+) ion trisulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) ion trisulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Fe   UNK     0      -6.313  -3.310   0.000  0.00  0.00          Fe+3
HETATM    2 Fe   UNK     0      -6.313  -1.154   0.000  0.00  0.00          Fe+3
HETATM    3  O   UNK     0       4.773  -6.852   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       4.773  -5.312   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       3.233  -5.312   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       6.313  -5.312   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       4.773  -3.772   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.311  -2.078   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       4.311  -0.538   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       2.773  -0.538   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       5.851  -0.538   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       4.311   1.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.311   3.772   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       4.311   5.312   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       2.773   5.312   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       5.851   5.312   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       4.311   6.852   0.000  0.00  0.00           O+0
CONECT    3    4                                                            
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    9                                                            
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   14                                                            
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   24    0
END

View in JSmol

Synonyms

Value	Source
Diiron tris(sulphate)	ChEBI
Diiron trisulfate	ChEBI
Ferric persulfate	ChEBI
Ferric sesquisulfate	ChEBI
Ferric sulfate	ChEBI
Ferric tersulfate	ChEBI
Iron persulfate	ChEBI
Iron sesquisulfate	ChEBI
Iron tersulfate	ChEBI
Iron(III) sulfate(VI)	ChEBI
Iron(III) sulfate	ChEBI
Diiron tris(sulfate)	Generator
Diiron tris(sulfuric acid)	Generator
Diiron tris(sulphuric acid)	Generator
Diiron trisulfuric acid	Generator
Diiron trisulphate	Generator
Diiron trisulphuric acid	Generator
Ferric persulfuric acid	Generator
Ferric persulphate	Generator
Ferric persulphuric acid	Generator
Ferric sesquisulfuric acid	Generator
Ferric sesquisulphate	Generator
Ferric sesquisulphuric acid	Generator
Ferric sulfuric acid	Generator
Ferric sulphate	Generator
Ferric sulphuric acid	Generator
Ferric tersulfuric acid	Generator
Ferric tersulphate	Generator
Ferric tersulphuric acid	Generator
Iron persulfuric acid	Generator
Iron persulphate	Generator
Iron persulphuric acid	Generator
Iron sesquisulfuric acid	Generator
Iron sesquisulphate	Generator
Iron sesquisulphuric acid	Generator
Iron tersulfuric acid	Generator
Iron tersulphate	Generator
Iron tersulphuric acid	Generator
Iron(III) sulfuric acid(VI)	Generator
Iron(III) sulphate(VI)	Generator
Iron(III) sulphuric acid(VI)	Generator
Iron(III) sulfuric acid	Generator
Iron(III) sulphate	Generator
Iron(III) sulphuric acid	Generator
Iron(III) sulfuric acid (fe2(so4)3)	Generator
Iron(III) sulphate (fe2(so4)3)	Generator
Iron(III) sulphuric acid (fe2(so4)3)	Generator
Ferric sulfate heptahydrate	MeSH
Ferric sulfate hydrate	MeSH
Ferric sulfate monohydrate	MeSH
Ferric sulfate nonahydrate	MeSH
Ferric sulfate hexahydrate	MeSH
Ferric sulfate tetrahydrate	MeSH
Ferric sulfate trihydrate	MeSH
Ferric sulfate, basic	MeSH
Polyferric sulfate	MeSH

Chemical Formula

Fe₂O₁₂S₃

Average Mass

399.8780 Da

Monoisotopic Mass

399.72507 Da

IUPAC Name

diiron(3+) ion trisulfate

Traditional Name

diiron(3+) ion trisulfate

CAS Registry Number

Not Available

SMILES

[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

InChI Identifier

InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6

InChI Key

RUTXIHLAWFEWGM-UHFFFAOYSA-H

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a transition metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Transition metal oxoanionic compounds

Sub Class

Transition metal sulfates

Direct Parent

Transition metal sulfates

Alternative Parents

Substituents

Transition metal sulfate
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

External Descriptors

metal sulfate (CHEBI:53438 )
iron molecular entity (CHEBI:53438 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.84	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.53 m³·mol⁻¹	ChemAxon
Polarizability	5.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014634

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iron(III)_sulfate

METLIN ID

Not Available

PubChem Compound

24826

PDB ID

Not Available

ChEBI ID

53438

Good Scents ID

Not Available

References

General References

Showing NP-Card for Iron(III) sulfate (Fe2(SO4)3) (NP0337663)

MOL for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

3D MOL for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

3D SDF for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

3D-SDF for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

PDB for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

3D PDB for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

SMILES for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

INCHI for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

Structure for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))

3D Structure for NP0337663 (Iron(III) sulfate (Fe2(SO4)3))