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Showing NP-Card for Sodium lauryl sulfate (NP0336868)

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Record Information
Version2.0
Created at2024-09-11 08:12:40 UTC
Updated at2024-09-11 08:12:41 UTC
NP-MRD IDNP0336868
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium lauryl sulfate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336868 (Sodium lauryl sulfate)


  Mrv0541 02241215282D          

 18 16  0  0  0  0            999 V2000
   -2.0226    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.1655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    0.4956    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  1  18   1
M  END
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3D MOL for NP0336868 (Sodium lauryl sulfate)

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3D SDF for NP0336868 (Sodium lauryl sulfate)

  Mrv0541 02241215282D          

 18 16  0  0  0  0            999 V2000
   -2.0226    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.1655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200    0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    0.4956    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
NP0336868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1

> <INCHI_KEY>
DBMJMQXJHONAFJ-UHFFFAOYSA-N

> <FORMULA>
C12H26NaO4S

> <MOLECULAR_WEIGHT>
289.387

> <EXACT_MASS>
289.144949685

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.489239461551623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (dodecyloxy)sulfonic acid

> <JCHEM_LOGP>
4.4168570339999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
68.93469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-dodecyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336868 (Sodium lauryl sulfate)
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PDB for NP0336868 (Sodium lauryl sulfate)
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      -3.776   0.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.776   2.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.162   2.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.396   2.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.551   0.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.783  -0.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.783  -1.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.396  -2.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.162  -2.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.776  -2.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.544  -2.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.157  -2.619   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.231  -1.849   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.539   1.233   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       0.231  -0.309   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -1.157   0.154   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.927  -0.462   0.000  0.00  0.00           O+0
HETATM   18 Na   UNK     0       7.783   0.925   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
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   15                                                       
CONECT   14   15                                                            
CONECT   15   13   14   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   32    0
END

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3D PDB for NP0336868 (Sodium lauryl sulfate)
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SMILES for NP0336868 (Sodium lauryl sulfate)
[Na+].CCCCCCCCCCCCOS(O)(=O)=O
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INCHI for NP0336868 (Sodium lauryl sulfate)
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1
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Synonyms
ValueSource
Sodium lauryl sulfuric acidGenerator
Sodium lauryl sulphateGenerator
Sodium lauryl sulphuric acidGenerator
Chemical FormulaC12H26NaO4S
Average Mass289.3870 Da
Monoisotopic Mass289.14495 Da
IUPAC Namesodium (dodecyloxy)sulfonic acid
Traditional Namesodium N-dodecyl sulfate
CAS Registry NumberNot Available
SMILES
[Na+].CCCCCCCCCCCCOS(O)(=O)=O
InChI Identifier
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1
InChI KeyDBMJMQXJHONAFJ-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 sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfuric acids and derivatives  
Sub ClassSulfuric acid esters  
Direct ParentSulfuric acid monoesters  
Alternative Parents
Substituents
  • Alkyl sulfate
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Organic alkali metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organic cation
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP4.42ChemAxon
pKa (Strongest Acidic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.93 m³·mol⁻¹ChemAxon
Polarizability31.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020359  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium dodecyl sulfate  
METLIN IDNot Available
PubChem Compound21909502  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available