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Showing NP-Card for Potassium sulfite (K2SO3) (NP0336762)

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Record Information
Version2.0
Created at2024-09-11 07:43:29 UTC
Updated at2024-09-11 07:43:30 UTC
NP-MRD IDNP0336762
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium sulfite (K2SO3)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336762 (Potassium sulfite (K2SO3))


  Mrv0541 02241215052D          

  6  3  0  0  0  0            999 V2000
   -1.5680   -0.8298    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.5680    0.5530    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.0919    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.4604    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.0919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -0.2763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  4   1   1   2  -1   3   1   6  -1
M  END
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3D MOL for NP0336762 (Potassium sulfite (K2SO3))

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3D SDF for NP0336762 (Potassium sulfite (K2SO3))

  Mrv0541 02241215052D          

  6  3  0  0  0  0            999 V2000
   -1.5680   -0.8298    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.5680    0.5530    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.0919    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.4604    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.0919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -0.2763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  4   1   1   2  -1   3   1   6  -1
M  END
> <DATABASE_ID>
NP0336762

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2K.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2

> <INCHI_KEY>
BHZRJJOHZFYXTO-UHFFFAOYSA-L

> <FORMULA>
K2O3S

> <MOLECULAR_WEIGHT>
158.26

> <EXACT_MASS>
157.884228278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.102053194780092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium sulfite

> <JCHEM_LOGP>
-1.1546872626666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.916909462941165

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6693460536121636

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
10.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium sulfite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336762 (Potassium sulfite (K2SO3))
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PDB for NP0336762 (Potassium sulfite (K2SO3))
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      -2.927  -1.549   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0       2.927   1.032   0.000  0.00  0.00           O-1
HETATM    3  K   UNK     0      -2.927   0.172   0.000  0.00  0.00           K+1
HETATM    4  O   UNK     0       0.859   1.549   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       1.548   0.172   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       0.343  -0.516   0.000  0.00  0.00           O-1
CONECT    2    5                                                            
CONECT    4    5                                                            
CONECT    5    2    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    6    0
END

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3D PDB for NP0336762 (Potassium sulfite (K2SO3))
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SMILES for NP0336762 (Potassium sulfite (K2SO3))
[K+].[K+].[O-]S([O-])=O
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INCHI for NP0336762 (Potassium sulfite (K2SO3))
InChI=1S/2K.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
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Synonyms
ValueSource
Potassium sulphite (K2SO3)Generator
Chemical FormulaK2O3S
Average Mass158.2600 Da
Monoisotopic Mass157.88423 Da
IUPAC Namedipotassium sulfite
Traditional Namedipotassium sulfite
CAS Registry NumberNot Available
SMILES
[K+].[K+].[O-]S([O-])=O
InChI Identifier
InChI=1S/2K.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
InChI KeyBHZRJJOHZFYXTO-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 sulfites. These are inorganic compounds in which the largest oxoanion is sulfite, 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 sulfites  
Direct ParentAlkali metal sulfites  
Alternative Parents
Substituents
  • Alkali metal sulfite
    • 

  • 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-1.2ChemAxon
pKa (Strongest Acidic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.08 m³·mol⁻¹ChemAxon
Polarizability5.1 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 IDFDB015405  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24958  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available