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Showing NP-Card for Nitrosylsulfuric acid (NP0336825)

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Record Information
Version2.0
Created at2024-09-11 07:59:22 UTC
Updated at2024-09-11 07:59:22 UTC
NP-MRD IDNP0336825
Secondary Accession NumbersNone
Natural Product Identification
Common NameNitrosylsulfuric acid
DescriptionNitrosylsulfuric acid, also known as nitrosylsulfate or chamber crystals, belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion. This salt is a source of the NO+ ion, It can also be viewed as the mixed acid anhydride of sulfuric acid and nitrous acid:. Nitrosylsulfuric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336825 (Nitrosylsulfuric acid)


  Mrv0541 05061308052D          

  7  6  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0336825 (Nitrosylsulfuric acid)

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3D SDF for NP0336825 (Nitrosylsulfuric acid)

  Mrv0541 05061308052D          

  7  6  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OS(=O)(=O)ON=O

> <INCHI_IDENTIFIER>
InChI=1S/HNO5S/c2-1-6-7(3,4)5/h(H,3,4,5)

> <INCHI_KEY>
VQTGUFBGYOIUFS-UHFFFAOYSA-N

> <FORMULA>
HNO5S

> <MOLECULAR_WEIGHT>
127.077

> <EXACT_MASS>
126.957542837

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.013959311158988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrosooxy)sulfonic acid

> <JCHEM_LOGP>
-0.07710904166666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.14752811008658

> <JCHEM_PKA_STRONGEST_BASIC>
-6.472362106721552

> <JCHEM_POLAR_SURFACE_AREA>
93.02999999999999

> <JCHEM_REFRACTIVITY>
18.7135

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrosylsulfuric acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336825 (Nitrosylsulfuric acid)
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PDB for NP0336825 (Nitrosylsulfuric acid)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    2  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    7                                                            
CONECT    6    1    7                                                       
CONECT    7    3    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0336825 (Nitrosylsulfuric acid)
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SMILES for NP0336825 (Nitrosylsulfuric acid)
OS(=O)(=O)ON=O
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INCHI for NP0336825 (Nitrosylsulfuric acid)
InChI=1S/HNO5S/c2-1-6-7(3,4)5/h(H,3,4,5)
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Synonyms
ValueSource
NitrosylsulfateGenerator
NitrosylsulphateGenerator
Nitrosylsulphuric acidGenerator
Chamber crystalsHMDB
Lead chamber crystalsHMDB
NitroseHMDB
Nitrososulfuric acidHMDB
Nitrosulfonic acidHMDB
Nitrosyl hydrogen sulfateHMDB
Nitrosyl hydrogen sulphateHMDB
Nitrosyl sulfateHMDB
Nitrosyl sulphateHMDB
Nitroxylsulfuric acidHMDB
Sulfuric acid monoanhydride with nitrous acidHMDB
Sulfuric acid, anhydride with nitrous acid (1:1)HMDB
Sulfuric acid, monoanhydride with nitrous acidHMDB
(Nitrosooxy)sulfonateGenerator
(Nitrosooxy)sulphonateGenerator
(Nitrosooxy)sulphonic acidGenerator
Chemical FormulaHNO5S
Average Mass127.0770 Da
Monoisotopic Mass126.95754 Da
IUPAC Name(nitrosooxy)sulfonic acid
Traditional Namenitrosylsulfuric acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)ON=O
InChI Identifier
InChI=1S/HNO5S/c2-1-6-7(3,4)5/h(H,3,4,5)
InChI KeyVQTGUFBGYOIUFS-UHFFFAOYSA-N
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 non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal sulfates  
Direct ParentNon-metal sulfates  
Alternative Parents
Substituents
  • Non-metal sulfate
    • 

  • Inorganic nitrite
    • 

  • Inorganic oxide
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-0.077ChemAxon
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area93.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.71 m³·mol⁻¹ChemAxon
Polarizability8.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034828  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013389  
KNApSAcK IDNot Available
Chemspider ID74147  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrosylsulfuric acid  
METLIN IDNot Available
PubChem Compound82157  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available