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Showing NP-Card for hexyloxysulfonic acid (NP0204066)

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Record Information
Version2.0
Created at2022-09-04 23:40:30 UTC
Updated at2022-09-04 23:40:30 UTC
NP-MRD IDNP0204066
Secondary Accession NumbersNone
Natural Product Identification
Common Namehexyloxysulfonic acid
DescriptionMonohexyl sulfate 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). hexyloxysulfonic acid is found in Aplidium turbinatum. Monohexyl sulfate is an extremely strong acidic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0204066 (hexyloxysulfonic acid)


  Mrv1652310081712262D          

 11 10  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for NP0204066 (hexyloxysulfonic acid)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.9557    1.4456   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    0.7067    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.1951   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.9925    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.8577    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.0756   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -0.1919    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.6006   -0.1451 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5291   -0.2273   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.7772   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    2.1102    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803    0.9944   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    2.5058   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    1.4286   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    0.1166    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    1.4272    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.8983   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.3734   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -0.2585    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.6396    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -2.5518    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -2.4933   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -0.6198   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.8322   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    2.3473    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  8 10  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 11 25  1  0
M  END
Download

3D SDF for NP0204066 (hexyloxysulfonic acid)


  Mrv1652310081712262D          

 11 10  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)

> <INCHI_KEY>
IDUWTCGPAPTSFB-UHFFFAOYSA-N

> <FORMULA>
C6H14O4S

> <MOLECULAR_WEIGHT>
182.23

> <EXACT_MASS>
182.061280105

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.782101240931773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(hexyloxy)sulfonic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
1.749445044

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4189082803782815

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
41.3287

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0204066 (hexyloxysulfonic acid)

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PDB for NP0204066 (hexyloxysulfonic acid)
HEADER    PROTEIN                                 08-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-17         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.312   2.874   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.748   0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.208   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.645   1.334   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       8.978   2.104   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7   11                                                            
CONECT    8   11                                                            
CONECT    9   11                                                            
CONECT   10    6   11                                                       
CONECT   11    7    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0204066 (hexyloxysulfonic acid)
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SMILES for NP0204066 (hexyloxysulfonic acid)
CCCCCCOS(O)(=O)=O
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INCHI for NP0204066 (hexyloxysulfonic acid)
InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)
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Synonyms
ValueSource
Monohexyl sulfuric acidGenerator
Monohexyl sulphateGenerator
Monohexyl sulphuric acidGenerator
Sulfuric acid monohexyl esterMeSH
Sodium hexyl sulfateMeSH
Chemical FormulaC6H14O4S
Average Mass182.2300 Da
Monoisotopic Mass182.06128 Da
IUPAC Name(hexyloxy)sulfonic acid
Traditional Namehexyloxysulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCOS(O)(=O)=O
InChI Identifier
InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChI KeyIDUWTCGPAPTSFB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aplidium turbinatumLOTUS Database
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 oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP-0.07ALOGPS
logP1.75ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.33 m³·mol⁻¹ChemAxon
Polarizability18.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0164621  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75157  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]