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Showing NP-Card for Amidosulfonic acid (NP0337284)

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Record Information
Version2.0
Created at2024-09-11 10:09:51 UTC
Updated at2024-09-11 10:09:52 UTC
NP-MRD IDNP0337284
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmidosulfonic acid
DescriptionAmidosulfonic acid, also known as sulfamic acid or sulfamidate, belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Amidosulfonic acid is an extremely strong acidic compound (based on its pKa). Amidosulfonic acid is a bland and fatty tasting compound. Outside of the human body,. Amidosulfonic acid is a food contaminant arising from its use as an ingredient of paper and paperboard products used in packagin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337284 (Amidosulfonic acid)


  Mrv0541 02241216562D          

  5  4  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 N   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
    0.8250    0.0000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
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3D MOL for NP0337284 (Amidosulfonic acid)

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3D SDF for NP0337284 (Amidosulfonic acid)

  Mrv0541 02241216562D          

  5  4  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 N   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
    0.8250    0.0000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)

> <INCHI_KEY>
IIACRCGMVDHOTQ-UHFFFAOYSA-N

> <FORMULA>
H3NO3S

> <MOLECULAR_WEIGHT>
97.094

> <EXACT_MASS>
96.983363657

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.9687299948466706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfamic acid

> <JCHEM_LOGP>
-1.4164279703333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.202213222566773

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8101210392085392

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
15.306199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfonic acids

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337284 (Amidosulfonic acid)
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PDB for NP0337284 (Amidosulfonic acid)
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  N   UNK     0       0.000  -1.540   0.000  0.00  0.00           N+0
HETATM    2  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.540   0.000   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
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0337284 (Amidosulfonic acid)
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SMILES for NP0337284 (Amidosulfonic acid)
NS(O)(=O)=O
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INCHI for NP0337284 (Amidosulfonic acid)
InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
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View in JSmol
Synonyms
ValueSource
[S(NH2)O2(OH)]ChEBI
AmidoschwefelsaeureChEBI
Amidosulfuric acidChEBI
Aminosulfonic acidChEBI
Imidosulfonic acidChEBI
Sulfamidic acidChEBI
SulfamidsaeureChEBI
Sulfaminic acidChEBI
Sulphamic acidChEBI
Sulphamidic acidChEBI
AmidosulfateGenerator
AmidosulphateGenerator
Amidosulphuric acidGenerator
AminosulfonateGenerator
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ImidosulfonateGenerator
ImidosulphonateGenerator
Imidosulphonic acidGenerator
SulfamidateGenerator
SulphamidateGenerator
SulphamidsaeureGenerator
SulfaminateGenerator
SulphaminateGenerator
Sulphaminic acidGenerator
SulfamateGenerator
Sulfamic acidGenerator
SulphamateGenerator
AmidosulfonateGenerator
AmidosulphonateGenerator
Amidosulphonic acidGenerator
7773-06-0 (mono-Ammonium salt)HMDB
AmidohydroxidodioxidosulfurHMDB
Aminosulfuric acidHMDB
JumboHMDB
Sulfamic acid, acsHMDB
Sulfamic acid, reagHMDB
Sulfuramidic acidHMDB
Sulfamic acid, monopotassium saltHMDB
Sulfamic acid, nickel (+2) salt (2:1)HMDB
Sulfamic acid, tin (+2) saltHMDB
Sulfamic acid, zinc (2:1) saltHMDB
AmmateHMDB
Sulfamic acid, magnesium salt (2:1)HMDB
Sulfamic acid, monoammonium saltHMDB
Ammonium sulfamateHMDB
Sulfamic acid, indium (+3) saltHMDB
Amidosulfonic acidMeSH
Chemical FormulaH3NO3S
Average Mass97.0940 Da
Monoisotopic Mass96.98336 Da
IUPAC Namesulfamic acid
Traditional Namesulfonic acids
CAS Registry NumberNot Available
SMILES
NS(O)(=O)=O
InChI Identifier
InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyIIACRCGMVDHOTQ-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 other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassOther non-metal organides  
Sub ClassOther non-metal oxides  
Direct ParentOther non-metal oxides  
Alternative Parents
Substituents
  • Other non-metal oxide
    • 

  • Sulfuric acid monoamide
    • 

  • Inorganic oxide
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-1.4ChemAxon
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.31 m³·mol⁻¹ChemAxon
Polarizability6.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034830  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013393  
KNApSAcK IDNot Available
Chemspider ID5767  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfamic_acid  
METLIN IDNot Available
PubChem Compound5987  
PDB IDNot Available
ChEBI ID9330  
Good Scents IDNot Available
References
General ReferencesNot Available