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Showing NP-Card for phenolsulfonic acid (NP0286426)

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Record Information
Version2.0
Created at2022-09-09 15:00:06 UTC
Updated at2022-09-09 15:00:06 UTC
NP-MRD IDNP0286426
Secondary Accession NumbersNone
Natural Product Identification
Common Namephenolsulfonic acid
Description4-Hydroxybenzenesulfonic acid, also known as p-phenolsulfonic acid or 4-sulfophenol, 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-Hydroxybenzenesulfonic acid is a drug. An arenesulfonic acid that is phenol substituted by a sulfo group at C-4. 4-Hydroxybenzenesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0286426 (phenolsulfonic acid)


  Mrv1572004191604332D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
M  END
Download

3D MOL for NP0286426 (phenolsulfonic acid)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.1265   -1.1403    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    0.1979    0.3862 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.7880    1.0360    1.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    0.9659   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.0288    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.9277    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    0.7861    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.3486   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.5555   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -1.3059   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -1.1681   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.6457   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    1.8247    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.5400    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.2587   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.2046   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -1.9132   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5 11  1  0
 11 10  2  0
  5  2  1  0
  2  4  1  0
  2  1  2  0
  2  3  2  0
 10  8  1  0
  9 15  1  0
  7 14  1  0
  6 13  1  0
 11 17  1  0
 10 16  1  0
  4 12  1  0
M  END
Download

3D SDF for NP0286426 (phenolsulfonic acid)


  Mrv1572004191604332D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0286426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

> <INCHI_KEY>
FEPBITJSIHRMRT-UHFFFAOYSA-N

> <FORMULA>
C6H6O4S

> <MOLECULAR_WEIGHT>
174.17

> <EXACT_MASS>
173.998679847

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.195147292304798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
0.8505872109999998

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.874532767164643

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5869717901177323

> <JCHEM_PKA_STRONGEST_BASIC>
-6.10413262995741

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.6614

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenolsulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0286426 (phenolsulfonic acid)

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PDB for NP0286426 (phenolsulfonic acid)
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4   11                                                  
CONECT    7    5                                                            
CONECT    8   11                                                            
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    6    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0286426 (phenolsulfonic acid)
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SMILES for NP0286426 (phenolsulfonic acid)
OC1=CC=C(C=C1)S(O)(=O)=O
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INCHI for NP0286426 (phenolsulfonic acid)
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
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View in JSmol
Synonyms
ValueSource
4-SulfophenolChEBI
Hydroxybenzene-4-sulfonic acidChEBI
p-Hydroxybenzenesulfonic acidChEBI
p-Phenolsulfonic acidChEBI
p-SulfophenolChEBI
Phenolsulfonic acidChEBI
Sulfocarbolic acidChEBI
4-SulphophenolGenerator
Hydroxybenzene-4-sulfonateGenerator
Hydroxybenzene-4-sulphonateGenerator
Hydroxybenzene-4-sulphonic acidGenerator
p-HydroxybenzenesulfonateGenerator
p-HydroxybenzenesulphonateGenerator
p-Hydroxybenzenesulphonic acidGenerator
p-PhenolsulfonateGenerator
p-PhenolsulphonateGenerator
p-Phenolsulphonic acidGenerator
p-SulphophenolGenerator
PhenolsulfonateGenerator
PhenolsulphonateGenerator
Phenolsulphonic acidGenerator
SulfocarbolateGenerator
SulphocarbolateGenerator
Sulphocarbolic acidGenerator
4-HydroxybenzenesulfonateGenerator
4-HydroxybenzenesulphonateGenerator
4-Hydroxybenzenesulphonic acidGenerator
4-Phenolsulfonic acidMeSH
Para-phenolsulfonic acidMeSH
Chemical FormulaC6H6O4S
Average Mass174.1700 Da
Monoisotopic Mass173.99868 Da
IUPAC Name4-hydroxybenzene-1-sulfonic acid
Traditional Namephenolsulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
InChI KeyFEPBITJSIHRMRT-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 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
    • 

  • 1-sulfo,2-unsubstituted aromatic compound
    • 

  • Benzenesulfonyl group
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Sulfonyl
    • 

  • Organosulfonic acid
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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-1.1ALOGPS
logP0.85ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.66 m³·mol⁻¹ChemAxon
Polarizability15.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001584  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12849  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4765  
PDB IDNot Available
ChEBI ID32354  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]