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Showing metabocard for p-Toluenesulfonic acid (HMDB0059933)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-20 21:10:58 UTC
Update Date2022-09-22 18:34:27 UTC
HMDB IDHMDB0059933
Secondary Accession Numbers
  • HMDB59933
Metabolite Identification
Common Namep-Toluenesulfonic acid
Descriptionp-Toluenesulfonic acid, also known as tosylate or para-toluene sulfonate, is a member of the class of compounds known as p-methylbenzenesulfonates. p-Methylbenzenesulfonates are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position. p-Toluenesulfonic acid is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). p-Toluenesulfonic acid (PTSA or pTsOH) or tosylic acid (TsOH) is an organic compound with the formula CH3C6H4SO3H. It is a white solid that is soluble in water, alcohols, and other polar organic solvents. The CH3C6H4SO2– group is known as the tosyl group and is often abbreviated as Ts or Tos. Most often, TsOH refers to the monohydrate, TsOH•H2O. It is a white solid that is soluble in water, alcohols, and other polar organic solvents (Wikipedia ).
Structure
Data?1563865992
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059933 (p-Toluenesulfonic acid)


  Mrv1652305261901152D          

 11 11  0  0  0  0            999 V2000
 9998.9031 9999.5367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4914 9998.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3169 9998.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1862 9999.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.763710001.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.048510000.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.334110001.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619510000.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6195 9999.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3340 9999.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0485 9999.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  9  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059933 (p-Toluenesulfonic acid)

HMDB0059933
     RDKit          3D
p-Toluenesulfonic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.1110   -0.6759    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.2906    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -0.6367   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -0.3288   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.3601    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.7947    0.1262 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1761    0.9461   -1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    2.1015    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.4299    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    0.7092    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.3897    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    0.0444   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -1.7067   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -0.6825    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -1.1764   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -0.6198   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.7253    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    1.2466    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    0.6801    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0059933 (p-Toluenesulfonic acid)


  Mrv1652305261901152D          

 11 11  0  0  0  0            999 V2000
 9998.9031 9999.5367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4914 9998.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3169 9998.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1862 9999.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.763710001.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.048510000.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.334110001.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619510000.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6195 9999.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3340 9999.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0485 9999.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  9  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059933

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
JOXIMZWYDAKGHI-UHFFFAOYSA-N

> <FORMULA>
C7H8O3S

> <MOLECULAR_WEIGHT>
172.202

> <EXACT_MASS>
172.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.54787015323985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
1.6675739219999997

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1372879562372242

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.7217

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059933 (p-Toluenesulfonic acid)

HMDB0059933
     RDKit          3D
p-Toluenesulfonic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.1110   -0.6759    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.2906    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -0.6367   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -0.3288   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.3601    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.7947    0.1262 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1761    0.9461   -1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    2.1015    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.4299    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    0.7092    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.3897    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    0.0444   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -1.7067   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -0.6825    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -1.1764   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -0.6198   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.7253    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    1.2466    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    0.6801    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0059933 (p-Toluenesulfonic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  S   UNK     0    8664.6198665.802   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0    8663.8518664.467   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8665.3928664.467   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8663.2818666.578   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8669.9598668.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8668.6248668.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.2908668.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.9568668.114   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.9568666.574   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.2908665.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.6248666.574   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    9                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6                                                            
CONECT    6    7   11    5                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    1                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0059933 (p-Toluenesulfonic acid)

COMPND    HMDB0059933
HETATM    1  C1  UNL     1      -3.111  -0.676   0.017  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.680  -0.291   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.852  -0.637  -0.954  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.495  -0.329  -0.988  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.034   0.360   0.081  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.734   0.795   0.126  1.00  0.00           S  
HETATM    7  O1  UNL     1       3.176   0.946  -1.306  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.869   2.101   0.845  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.585  -0.430   0.850  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.193   0.709   1.139  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.144   0.390   1.146  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.721   0.044  -0.547  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.183  -1.707  -0.404  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.487  -0.682   1.077  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.241  -1.176  -1.806  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.104  -0.620  -1.827  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.316  -0.725   0.257  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.666   1.247   1.949  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.753   0.680   1.984  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0059933 (p-Toluenesulfonic acid)

CC1=CC=C(C=C1)S(O)(=O)=O
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INCHI for HMDB0059933 (p-Toluenesulfonic acid)

InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Toluenesulfonic acidChEBI
p-Methylbenzenesulfonic acidChEBI
p-Methylphenylsulfonic acidChEBI
p-Toluenesulphonic acidChEBI
p-Tolylsulfonic acidChEBI
PARA-toluene sulfonATEChEBI
Toluen-4-sulfonsaeureChEBI
Toluene-4-sulfonateChEBI
Tosic acidChEBI
TosylateChEBI
Tosylic acidChEBI
4-ToluenesulfonateGenerator
4-ToluenesulphonateGenerator
4-Toluenesulphonic acidGenerator
p-MethylbenzenesulfonateGenerator
p-MethylbenzenesulphonateGenerator
p-Methylbenzenesulphonic acidGenerator
p-MethylphenylsulfonateGenerator
p-MethylphenylsulphonateGenerator
p-Methylphenylsulphonic acidGenerator
p-ToluenesulfonateGenerator
p-ToluenesulphonateGenerator
p-TolylsulfonateGenerator
p-TolylsulphonateGenerator
p-Tolylsulphonic acidGenerator
PARA-toluene sulfonic acidGenerator
PARA-toluene sulphonateGenerator
PARA-toluene sulphonic acidGenerator
Toluen-4-sulphonsaeureGenerator
Toluene-4-sulfonic acidGenerator
Toluene-4-sulphonateGenerator
Toluene-4-sulphonic acidGenerator
TosateGenerator
4-MethylbenzenesulfonateHMDB
4-MethylbenzenesulphonateHMDB
4-Methylbenzenesulphonic acidHMDB
4-Toluene sulfonateHMDB
4-Toluenesulfonic acid ammonium saltHMDB
4-Toluenesulfonic acid monohydrateHMDB
4-Toluenesulfonic acid, calcium saltHMDB
4-Toluenesulfonic acid, copper (2+) saltHMDB
4-Toluenesulfonic acid, ion (1+)HMDB
4-Toluenesulfonic acid, lithium saltHMDB
4-Toluenesulfonic acid, magnesium saltHMDB
4-Toluenesulfonic acid, potassium saltHMDB
4-Toluenesulfonic acid, rubidium saltHMDB
4-Toluenesulfonic acid, silver (+1) saltHMDB
4-Toluenesulfonic acid, sodium saltHMDB
4-Toluenesulfonic acid, zinc saltHMDB
p-Toluene sulfonateHMDB
p-Toluene sulphonic acidHMDB
p-Toluenesulfonate pyridiniumHMDB
Para-toluenesulfonic acidHMDB
4-Methylbenzenesulfonic acidHMDB
p-Toluenesulfonic acidChEBI
Chemical FormulaC7H8O3S
Average Molecular Weight172.202
Monoisotopic Molecular Weight172.019414812
IUPAC Name4-methylbenzene-1-sulfonic acid
Traditional Nametoluenesulfonic acid
CAS Registry Number104-15-4
SMILES
CC1=CC=C(C=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI KeyJOXIMZWYDAKGHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct Parentp-Methylbenzenesulfonates
Alternative Parents
Substituents
  • P-methylbenzenesulfonate
  • Tosyl compound
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Toluene
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point104.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling PointNot AvailableNot Available
Water Solubility202300 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.930 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.3 g/LALOGPS
logP-0.88ALOGPS
logP1.67ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.72 m³·mol⁻¹ChemAxon
Polarizability16.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.76331661259
DarkChem[M-H]-136.33131661259
DeepCCS[M+H]+132.99930932474
DeepCCS[M-H]-129.17130932474
DeepCCS[M-2H]-166.68230932474
DeepCCS[M+Na]+142.22130932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.332859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-131.932859911
AllCCS[M+HCOO]-133.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-Toluenesulfonic acidCC1=CC=C(C=C1)S(O)(=O)=O2363.9Standard polar33892256
p-Toluenesulfonic acidCC1=CC=C(C=C1)S(O)(=O)=O1203.4Standard non polar33892256
p-Toluenesulfonic acidCC1=CC=C(C=C1)S(O)(=O)=O1604.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Toluenesulfonic acid,1TMS,isomer #1CC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C11606.9Semi standard non polar33892256
p-Toluenesulfonic acid,1TMS,isomer #1CC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C11525.5Standard non polar33892256
p-Toluenesulfonic acid,1TMS,isomer #1CC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C12020.1Standard polar33892256
p-Toluenesulfonic acid,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C11849.9Semi standard non polar33892256
p-Toluenesulfonic acid,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C11791.0Standard non polar33892256
p-Toluenesulfonic acid,1TBDMS,isomer #1CC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12112.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - p-Toluenesulfonic acid GC-EI-TOF (Non-derivatized)splash10-004m-7970000000-1d52a5deeb555385dd842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Toluenesulfonic acid GC-EI-TOF (Non-derivatized)splash10-004m-7970000000-1d52a5deeb555385dd842018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Toluenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-938ee4a29fd12e145c3e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Toluenesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 40V, Negative-QTOFsplash10-004i-9000000000-0fa26790bdae62d2f9372021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 20V, Negative-QTOFsplash10-05di-7900000000-d4586ea5109738cd28de2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 10V, Negative-QTOFsplash10-00di-0900000000-3efcc1fdafaf68596c132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 90V, Negative-QTOFsplash10-004i-9200000000-e6d02384d163b8652ef62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 75V, Negative-QTOFsplash10-004i-9400000000-3acc4cb96eb90c46eab72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 10V, Positive-QTOFsplash10-0006-9300000000-4786552fedf27d52f5ff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 20V, Positive-QTOFsplash10-0006-9000000000-8e801c5f02b8b91ac0c82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 30V, Negative-QTOFsplash10-00di-0900000000-d4f2ab7d5f049cf00bce2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 40V, Positive-QTOFsplash10-014i-9000000000-9df35bcc2b4f4ad07c7d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 60V, Negative-QTOFsplash10-05di-6900000000-114fba49849a17a555792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 35V, Negative-QTOFsplash10-00di-1900000000-e6e656b40417d4e53cbc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - p-Toluenesulfonic acid 45V, Negative-QTOFsplash10-00di-1900000000-403b11ba3a676ce16d8e2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 10V, Positive-QTOFsplash10-00di-0900000000-d0b1914485d9ea6a8ed12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 20V, Positive-QTOFsplash10-00di-1900000000-74933fb0a0cfaed5004f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 40V, Positive-QTOFsplash10-0fvi-9100000000-e58b15b2e4247f942ffd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 10V, Negative-QTOFsplash10-00di-0900000000-297c45510f8bcc2c73322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 20V, Negative-QTOFsplash10-00di-1900000000-10b19a616e398d436d3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 40V, Negative-QTOFsplash10-0006-9200000000-a5047b754e5ca626159b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 10V, Positive-QTOFsplash10-006x-9800000000-6a6e47b392412e3380cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 20V, Positive-QTOFsplash10-0006-9000000000-47d2029de8830d06652e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 40V, Positive-QTOFsplash10-0006-9000000000-678d1f8502351120ed4e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 10V, Negative-QTOFsplash10-00di-0900000000-fccc99d7e497248254302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 20V, Negative-QTOFsplash10-00di-0900000000-f7c1cb2b8c24df5cd33e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Toluenesulfonic acid 40V, Negative-QTOFsplash10-006x-4900000000-2ad36f938d38a4332b302021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03120
Phenol Explorer Compound IDNot Available
FooDB IDFDB028333
KNApSAcK IDNot Available
Chemspider ID5876
KEGG Compound IDC06677
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkP-Toluenesulfonic acid
METLIN IDNot Available
PubChem Compound6101
PDB IDNot Available
ChEBI ID27849
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1309351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Green RA, Lovell NH, Poole-Warren LA: Cell attachment functionality of bioactive conducting polymers for neural interfaces. Biomaterials. 2009 Aug;30(22):3637-44. doi: 10.1016/j.biomaterials.2009.03.043. Epub 2009 Apr 16. [PubMed:19375160 ]
  2. Kim EG, Bredas JL: Electronic evolution of poly(3,4-ethylenedioxythiophene) (PEDOT): from the isolated chain to the pristine and heavily doped crystals. J Am Chem Soc. 2008 Dec 17;130(50):16880-9. doi: 10.1021/ja806389b. [PubMed:19053439 ]
  3. Green RA, Hassarati RT, Bouchinet L, Lee CS, Cheong GL, Yu JF, Dodds CW, Suaning GJ, Poole-Warren LA, Lovell NH: Substrate dependent stability of conducting polymer coatings on medical electrodes. Biomaterials. 2012 Sep;33(25):5875-86. doi: 10.1016/j.biomaterials.2012.05.017. Epub 2012 May 30. [PubMed:22656446 ]
  4. Marinescu SC, Winkler JR, Gray HB: Molecular mechanisms of cobalt-catalyzed hydrogen evolution. Proc Natl Acad Sci U S A. 2012 Sep 18;109(38):15127-31. Epub 2012 Sep 4. [PubMed:22949704 ]
  5. Jiang J, Pan X, Cao J, Jiang J, Hua D, Zhu X: Synthesis and property of chitosan graft copolymer by RAFT polymerization with tosylic acid-chitosan complex. Int J Biol Macromol. 2012 Apr 1;50(3):586-90. doi: 10.1016/j.ijbiomac.2012.01.033. Epub 2012 Feb 1. [PubMed:22322112 ]