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Showing NP-Card for 4-Dodecylbenzenesulfonic acid Na salt (NP0338326)

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Record Information
Version2.0
Created at2024-09-11 14:55:25 UTC
Updated at2024-09-11 14:55:25 UTC
NP-MRD IDNP0338326
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Dodecylbenzenesulfonic acid Na salt
Description4-Dodecylbenzenesulfonic acid Na salt 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. 4-Dodecylbenzenesulfonic acid Na salt is an extremely strong acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338326 (4-Dodecylbenzenesulfonic acid Na salt)


  Mrv0541 02241220302D          

 23 22  0  0  0  0            999 V2000
    3.6710   -2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.5259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -2.9285    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  1  17   1
M  END
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3D MOL for NP0338326 (4-Dodecylbenzenesulfonic acid Na salt)

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3D SDF for NP0338326 (4-Dodecylbenzenesulfonic acid Na salt)

  Mrv0541 02241220302D          

 23 22  0  0  0  0            999 V2000
    3.6710   -2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.5259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -2.9285    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
NP0338326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1

> <INCHI_KEY>
JHJUUEHSAZXEEO-UHFFFAOYSA-N

> <FORMULA>
C18H30NaO3S

> <MOLECULAR_WEIGHT>
349.484

> <EXACT_MASS>
349.181335191

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.597470414247326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-dodecylbenzene-1-sulfonic acid

> <JCHEM_LOGP>
6.557829237000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8357933549423802

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
92.3327

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sodium dodecylbenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338326 (4-Dodecylbenzenesulfonic acid Na salt)
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PDB for NP0338326 (4-Dodecylbenzenesulfonic acid Na salt)
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  O   UNK     0       6.853  -3.772   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.851  -4.235   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       5.621  -2.848   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       6.699  -1.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.154   0.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.154   2.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.076   3.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.076   4.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.462   5.467   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.848   4.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.848   3.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.081   2.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.467   3.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.853   2.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.853   0.846   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.621  -0.076   0.000  0.00  0.00           C+0
HETATM   17 Na   UNK     0      -1.462  -5.467   0.000  0.00  0.00          Na+1
HETATM   18  C   UNK     0       4.235  -2.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.235  -0.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.848   0.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.616  -0.538   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.616  -2.078   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.848  -2.848   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4   18                                             
CONECT    4    3                                                            
CONECT    5    6   21                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   18    3   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    5   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0338326 (4-Dodecylbenzenesulfonic acid Na salt)
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SMILES for NP0338326 (4-Dodecylbenzenesulfonic acid Na salt)
[Na+].CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
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INCHI for NP0338326 (4-Dodecylbenzenesulfonic acid Na salt)
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1
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Synonyms
ValueSource
4-Dodecylbenzenesulfonate na saltGenerator
4-Dodecylbenzenesulphonate na saltGenerator
4-Dodecylbenzenesulphonic acid na saltGenerator
4-Dodecyl-benzenesulfonic acidHMDB
4-Dodecylbenzenesulfonic acidHMDB
P-Dodecylbenzenesulphonic acidHMDB
SDBS SurfactantHMDB
Sodium 4-dodecylbenzene-1-sulfonateGenerator
Sodium 4-dodecylbenzene-1-sulphonateGenerator
Sodium 4-dodecylbenzene-1-sulphonic acidGenerator
Chemical FormulaC18H30NaO3S
Average Mass349.4840 Da
Monoisotopic Mass349.18134 Da
IUPAC Namesodium 4-dodecylbenzene-1-sulfonic acid
Traditional Namesodium dodecylbenzenesulfonic acid
CAS Registry NumberNot Available
SMILES
[Na+].CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1
InChI KeyJHJUUEHSAZXEEO-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 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 cation
    • 

  • 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
logP6.56ChemAxon
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity92.33 m³·mol⁻¹ChemAxon
Polarizability39.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031033  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003027  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19764281  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available