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Showing NP-Card for Sodium dodecylbenzenesulfonate (NP0336896)

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Record Information
Version2.0
Created at2024-09-11 08:20:04 UTC
Updated at2024-09-11 08:20:05 UTC
NP-MRD IDNP0336896
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium dodecylbenzenesulfonate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336896 (Sodium dodecylbenzenesulfonate)


  Mrv0541 02241215342D          

 23 22  0  0  0  0            999 V2000
    0.0416    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    3.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -1.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -1.3196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -3.2176    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  23   1
M  END
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3D MOL for NP0336896 (Sodium dodecylbenzenesulfonate)

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3D SDF for NP0336896 (Sodium dodecylbenzenesulfonate)

  Mrv0541 02241215342D          

 23 22  0  0  0  0            999 V2000
    0.0416    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    3.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -1.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -1.3196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -3.2176    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_ID>
NP0336896

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);/q;+1

> <INCHI_KEY>
VQOIVBPFDDLTSX-UHFFFAOYSA-N

> <FORMULA>
C18H30NaO3S

> <MOLECULAR_WEIGHT>
349.484

> <EXACT_MASS>
349.181335191

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39798441841066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-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>
-1.7400734360846855

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
92.33269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-dodecylbenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336896 (Sodium dodecylbenzenesulfonate)
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PDB for NP0336896 (Sodium dodecylbenzenesulfonate)
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  C   UNK     0       0.078   0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.078  -1.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.462  -2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.849  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.849   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.462   0.617   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695   1.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.695   2.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.308   3.696   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.308   5.236   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.076   6.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.308   5.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.308   3.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.695   2.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.081   3.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.467   2.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.467   1.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.235   0.309   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.467  -3.388   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.465  -3.850   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       4.235  -2.463   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       5.313  -1.385   0.000  0.00  0.00           O+0
HETATM   23 Na   UNK     0      -1.616  -6.006   0.000  0.00  0.00          Na+1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    1    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   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   21                                                            
CONECT   20   21                                                            
CONECT   21    4   19   20   22                                             
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0336896 (Sodium dodecylbenzenesulfonate)
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SMILES for NP0336896 (Sodium dodecylbenzenesulfonate)
[Na+].CCCCCCCCCCCCC1=CC=CC(=C1)S(O)(=O)=O
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INCHI for NP0336896 (Sodium dodecylbenzenesulfonate)
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);/q;+1
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Synonyms
ValueSource
Sodium dodecylbenzenesulfonic acidGenerator
Sodium dodecylbenzenesulphonateGenerator
Sodium dodecylbenzenesulphonic acidGenerator
Chemical FormulaC18H30NaO3S
Average Mass349.4840 Da
Monoisotopic Mass349.18134 Da
IUPAC Namesodium 3-dodecylbenzene-1-sulfonic acid
Traditional Namesodium 3-dodecylbenzenesulfonic acid
CAS Registry NumberNot Available
SMILES
[Na+].CCCCCCCCCCCCC1=CC=CC(=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);/q;+1
InChI KeyVQOIVBPFDDLTSX-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
    • 

  • Benzenesulfonyl group
    • 

  • 1-sulfo,2-unsubstituted aromatic compound
    • 

  • Arylsulfonic acid or derivatives
    • 

  • Sulfonyl
    • 

  • Organosulfonic acid
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Organic alkali metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organosulfur compound
    • 

  • 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)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity92.33 m³·mol⁻¹ChemAxon
Polarizability39.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003026  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylbenzene sulfonates  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available