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Showing NP-Card for Sodium n-alkylbenzenesulfonate (NP0333917)

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Record Information
Version2.0
Created at2024-09-09 21:15:27 UTC
Updated at2024-09-09 21:15:28 UTC
NP-MRD IDNP0333917
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium n-alkylbenzenesulfonate
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333917 (Sodium n-alkylbenzenesulfonate)


  Mrv1533007151515372D          

 11 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
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3D MOL for NP0333917 (Sodium n-alkylbenzenesulfonate)

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3D SDF for NP0333917 (Sodium n-alkylbenzenesulfonate)

  Mrv1533007151515372D          

 11 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  2  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
NP0333917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[O-]S(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1

> <INCHI_KEY>
MZSDGDXXBZSFTG-UHFFFAOYSA-M

> <FORMULA>
C6H5NaO3S

> <MOLECULAR_WEIGHT>
180.15

> <EXACT_MASS>
179.98570948

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.883054743773721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium benzenesulfonate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.1541525326666666

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.36042031470027

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
35.558800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium benzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333917 (Sodium n-alkylbenzenesulfonate)
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PDB for NP0333917 (Sodium n-alkylbenzenesulfonate)
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   11 Na   UNK     0       1.334   6.930   0.000  0.00  0.00          Na+1
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5   10                                                  
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    6    7    8    9                                             
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0333917 (Sodium n-alkylbenzenesulfonate)
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SMILES for NP0333917 (Sodium n-alkylbenzenesulfonate)
[Na+].[O-]S(=O)(=O)C1=CC=CC=C1
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INCHI for NP0333917 (Sodium n-alkylbenzenesulfonate)
InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
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View in JSmol
Synonyms
ValueSource
Sodium N-alkylbenzenesulfonic acidGenerator
Sodium N-alkylbenzenesulphonateGenerator
Sodium N-alkylbenzenesulphonic acidGenerator
Benzenesulfonic acidMeSH
Benzenesulfonic acid, calcium saltMeSH
Benzenesulfonic acid, sodium saltMeSH
Benzenesulfonic acid, potassium saltMeSH
BenzenesulfonateMeSH
Benzenesulfonic acid, ammonium saltMeSH
Benzenesulfonic acid, iron (+3) saltMeSH
Benzenesulfonic acid, zinc saltMeSH
Sodium benzenesulphonateMeSH
Benzenesulfonic acid, magnesium saltMeSH
Sodium benzenesulfonateMeSH
Chemical FormulaC6H5NaO3S
Average Mass180.1500 Da
Monoisotopic Mass179.98571 Da
IUPAC Namesodium benzenesulfonate
Traditional Namesodium benzenesulfonate
CAS Registry NumberNot Available
SMILES
[Na+].[O-]S(=O)(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
InChI KeyMZSDGDXXBZSFTG-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 organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzenesulfonic acids and derivatives  
Direct ParentBenzenesulfonic acids and derivatives  
Alternative Parents
Substituents
  • Benzenesulfonate
    • 

  • Arylsulfonic acid or derivatives
    • 

  • Benzenesulfonyl group
    • 

  • 1-sulfo,2-unsubstituted aromatic compound
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organosulfonic acid
    • 

  • Sulfonyl
    • 

  • Organic alkali metal salt
    • 

  • Organic oxide
    • 

  • Organosulfur compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organic sodium salt
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
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
logP1ALOGPS
logP1.15ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.56 m³·mol⁻¹ChemAxon
Polarizability13.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010259  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10584  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available