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Showing NP-Card for Potassium hydrogen sulfate (KHSO4) (NP0337010)

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Record Information
Version2.0
Created at2024-09-11 08:52:33 UTC
Updated at2024-09-11 08:52:33 UTC
NP-MRD IDNP0337010
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium hydrogen sulfate (KHSO4)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337010 (Potassium hydrogen sulfate (KHSO4))


  Mrv0541 02241215582D          

  6  4  0  0  0  0            999 V2000
    1.5043    1.5043    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -0.3656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.7723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
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3D MOL for NP0337010 (Potassium hydrogen sulfate (KHSO4))

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3D SDF for NP0337010 (Potassium hydrogen sulfate (KHSO4))

  Mrv0541 02241215582D          

  6  4  0  0  0  0            999 V2000
    1.5043    1.5043    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -0.3656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.7723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
NP0337010

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
CHKVPAROMQMJNQ-UHFFFAOYSA-M

> <FORMULA>
HKO4S

> <MOLECULAR_WEIGHT>
136.169

> <EXACT_MASS>
135.923261071

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.156792769172253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium hydrogen sulfate

> <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>
77.43

> <JCHEM_REFRACTIVITY>
12.6491

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium hydrogen sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337010 (Potassium hydrogen sulfate (KHSO4))
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PDB for NP0337010 (Potassium hydrogen sulfate (KHSO4))
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       2.808   2.808   0.000  0.00  0.00           K+1
HETATM    2  O   UNK     0      -2.201  -2.808   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.075  -1.442   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.808  -0.682   0.000  0.00  0.00           O-1
HETATM    5  S   UNK     0      -1.442  -1.442   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      -0.684  -0.228   0.000  0.00  0.00           O+0
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    2    3    4    6                                             
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END

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3D PDB for NP0337010 (Potassium hydrogen sulfate (KHSO4))
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SMILES for NP0337010 (Potassium hydrogen sulfate (KHSO4))
[K+].OS([O-])(=O)=O
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INCHI for NP0337010 (Potassium hydrogen sulfate (KHSO4))
InChI=1S/K.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1
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Synonyms
ValueSource
Potassium hydrogen sulfuric acid (khso4)Generator
Potassium hydrogen sulphate (khso4)Generator
Potassium hydrogen sulphuric acid (khso4)Generator
Chemical FormulaHKO4S
Average Mass136.1690 Da
Monoisotopic Mass135.92326 Da
IUPAC Namepotassium hydrogen sulfate
Traditional Namepotassium hydrogen sulfate
CAS Registry NumberNot Available
SMILES
[K+].OS([O-])(=O)=O
InChI Identifier
InChI=1S/K.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1
InChI KeyCHKVPAROMQMJNQ-UHFFFAOYSA-M
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 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-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.65 m³·mol⁻¹ChemAxon
Polarizability6.16 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 IDFDB013311  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62644  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available