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Showing NP-Card for Potassium persulfate (K2S2O8) (NP0337291)

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Record Information
Version2.0
Created at2024-09-11 10:11:35 UTC
Updated at2024-09-11 10:11:35 UTC
NP-MRD IDNP0337291
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium persulfate (K2S2O8)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337291 (Potassium persulfate (K2S2O8))


  Mrv0541 02241216572D          

 12  9  0  0  0  0            999 V2000
   -2.1863   -0.9075    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5362   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.0825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7638   -0.3292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  4   1   1   3  -1  11  -1  12   1
M  END
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3D MOL for NP0337291 (Potassium persulfate (K2S2O8))

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3D SDF for NP0337291 (Potassium persulfate (K2S2O8))

  Mrv0541 02241216572D          

 12  9  0  0  0  0            999 V2000
   -2.1863   -0.9075    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5362   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.0825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7638   -0.3292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  4   1   1   3  -1  11  -1  12   1
M  END
> <DATABASE_ID>
NP0337291

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2K.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2

> <INCHI_KEY>
USHAGKDGDHPEEY-UHFFFAOYSA-L

> <FORMULA>
K2O8S2

> <MOLECULAR_WEIGHT>
270.322

> <EXACT_MASS>
269.830872078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.732096028039393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium O-[(sulfonatoperoxy)sulfonyl]oxidanidolate

> <JCHEM_LOGP>
-0.9336957733333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.7744508010456945

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.475241414284997

> <JCHEM_POLAR_SURFACE_AREA>
132.85999999999999

> <JCHEM_REFRACTIVITY>
22.869400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium peroxydisulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337291 (Potassium persulfate (K2S2O8))
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PDB for NP0337291 (Potassium persulfate (K2S2O8))
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      -4.081  -1.694   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0      -1.001  -1.386   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -2.541   0.154   0.000  0.00  0.00           O-1
HETATM    4  S   UNK     0      -1.001   0.154   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -1.001   1.694   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.539   0.154   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.079   0.154   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.619  -1.386   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.619   1.694   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       3.619   0.154   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       5.159   0.154   0.000  0.00  0.00           O-1
HETATM   12  K   UNK     0      -5.159  -0.615   0.000  0.00  0.00           K+1
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    2    3    5    6                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6   10                                                       
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    7    8    9   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   18    0
END

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3D PDB for NP0337291 (Potassium persulfate (K2S2O8))
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SMILES for NP0337291 (Potassium persulfate (K2S2O8))
[K+].[K+].[O-]S(=O)(=O)OOS([O-])(=O)=O
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INCHI for NP0337291 (Potassium persulfate (K2S2O8))
InChI=1S/2K.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
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Synonyms
ValueSource
Potassium persulfuric acid (K2S2O8)Generator
Potassium persulphate (K2S2O8)Generator
Potassium persulphuric acid (K2S2O8)Generator
Potassium peroxodisulfateMeSH
Potassium monopersulfateMeSH
Potassium peroxydisulfateMeSH
Chemical FormulaK2O8S2
Average Mass270.3220 Da
Monoisotopic Mass269.83087 Da
IUPAC Namedipotassium O-[(sulfonatoperoxy)sulfonyl]oxidanidolate
Traditional Namedipotassium peroxydisulfate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[O-]S(=O)(=O)OOS([O-])(=O)=O
InChI Identifier
InChI=1S/2K.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
InChI KeyUSHAGKDGDHPEEY-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 peroxodisulfates. These are inorganic compounds in which the largest oxoanion is peroxodisulfate, 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 peroxodisulfates  
Direct ParentAlkali metal peroxodisulfates  
Alternative Parents
Substituents
  • Alkali metal peroxodisulfate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
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-0.93ChemAxon
pKa (Strongest Acidic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area132.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity22.87 m³·mol⁻¹ChemAxon
Polarizability11.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015407  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24412  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available