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Showing NP-Card for Potassium sulfate (K2SO4) (NP0336681)

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Record Information
Version2.0
Created at2024-09-11 07:23:22 UTC
Updated at2024-09-11 07:23:22 UTC
NP-MRD IDNP0336681
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium sulfate (K2SO4)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336681 (Potassium sulfate (K2SO4))


  Mrv0541 02241214472D          

  7  4  0  0  0  0            999 V2000
   -1.6490   -0.8730    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.6490    0.5812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0962    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.0962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.2910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  4   1   1   2  -1   3   1   7  -1
M  END
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3D MOL for NP0336681 (Potassium sulfate (K2SO4))

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3D SDF for NP0336681 (Potassium sulfate (K2SO4))

  Mrv0541 02241214472D          

  7  4  0  0  0  0            999 V2000
   -1.6490   -0.8730    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.6490    0.5812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0962    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.2610   -0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.0962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.2910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  4   1   1   2  -1   3   1   7  -1
M  END
> <DATABASE_ID>
NP0336681

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
OTYBMLCTZGSZBG-UHFFFAOYSA-L

> <FORMULA>
K2O4S

> <MOLECULAR_WEIGHT>
174.259

> <EXACT_MASS>
173.8791429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805262308530932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <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>
dipotassium sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336681 (Potassium sulfate (K2SO4))
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PDB for NP0336681 (Potassium sulfate (K2SO4))
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  K   UNK     0      -3.078  -1.630   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       3.078   1.085   0.000  0.00  0.00           O-1
HETATM    3  K   UNK     0      -3.078   0.180   0.000  0.00  0.00           K+1
HETATM    4  O   UNK     0       2.354  -1.086   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.905   1.630   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       1.630   0.180   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       0.362  -0.543   0.000  0.00  0.00           O-1
CONECT    2    6                                                            
CONECT    4    6                                                            
CONECT    5    6                                                            
CONECT    6    2    4    5    7                                             
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    8    0
END

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3D PDB for NP0336681 (Potassium sulfate (K2SO4))
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SMILES for NP0336681 (Potassium sulfate (K2SO4))
[K+].[K+].[O-]S([O-])(=O)=O
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INCHI for NP0336681 (Potassium sulfate (K2SO4))
InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
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Synonyms
ValueSource
Dipotassium sulfateChEBI
K2SO4ChEBI
KaliumsulfatChEBI
Potassium sulphateChEBI
Dipotassium sulfuric acidGenerator
Dipotassium sulphateGenerator
Dipotassium sulphuric acidGenerator
KaliumsulphatGenerator
Potassium sulfateGenerator
Potassium sulfuric acidGenerator
Potassium sulphuric acidGenerator
Potassium sulfuric acid (K2SO4)Generator
Potassium sulphate (K2SO4)Generator
Potassium sulphuric acid (K2SO4)Generator
Potassium sulfate (1:1)MeSH
K(2)so(4)MeSH
Potassium sulfate, 35S-labeledMeSH
Sulfuric acid, dipotassium saltMeSH
Chemical FormulaK2O4S
Average Mass174.2590 Da
Monoisotopic Mass173.87914 Da
IUPAC Namedipotassium sulfate
Traditional Namedipotassium sulfate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
InChI KeyOTYBMLCTZGSZBG-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkali metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal sulfates  
Direct ParentAlkali metal sulfates  
Alternative Parents
Substituents
  • Alkali metal sulfate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001465  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015406  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13192  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24507  
PDB IDNot Available
ChEBI ID32036  
Good Scents IDNot Available
References
General ReferencesNot Available