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Showing NP-Card for Chlorophenol red (NP0337910)

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Record Information
Version2.0
Created at2024-09-11 13:00:03 UTC
Updated at2024-09-11 13:00:03 UTC
NP-MRD IDNP0337910
Secondary Accession NumbersNone
Natural Product Identification
Common NameChlorophenol red
DescriptionChlorophenol red belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. Chlorophenol red is an extremely weak basic (essentially neutral) compound (based on its pKa). Chlorophenol red is an indicator dye that changes color from yellow to violet in the pH range 4.8 To 6.7. Chlorophenol red is used in the frozen food industry for monitoring storage temperature changes Chlorophenol red is an indicator dye that changes color from yellow to violet in the pH range 4.8 To 6.7.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337910 (Chlorophenol red)


  Mrv0541 05061309172D          

 27 30  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.8243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.6195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
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3D MOL for NP0337910 (Chlorophenol red)

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3D SDF for NP0337910 (Chlorophenol red)

  Mrv0541 05061309172D          

 27 30  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.8243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.6195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(Cl)C=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Cl)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H

> <INCHI_KEY>
WWAABJGNHFGXSJ-UHFFFAOYSA-N

> <FORMULA>
C19H12Cl2O5S

> <MOLECULAR_WEIGHT>
423.267

> <EXACT_MASS>
421.978249598

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09537113514246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-bis(3-chloro-4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
5.3167812843333335

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.198990502575075

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5969304911472575

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7291435038529395

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
103.72639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophenol red

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337910 (Chlorophenol red)
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PDB for NP0337910 (Chlorophenol red)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.847  -1.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.542   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.473  -2.463   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.875   0.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.284   0.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.792  -0.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.752   0.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.792   0.827   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.910  -1.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.542  -1.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.005  -2.624   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.875  -0.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       6.441  -1.539   0.000  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0      -0.542  -3.023   0.000  0.00  0.00          Cl+0
HETATM   22  O   UNK     0       4.631  -4.031   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.209  -1.483   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.752   5.496   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.792   4.859   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   13                                                       
CONECT    4    2   18                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   16                                                       
CONECT    8    6   17                                                       
CONECT    9   11   14                                                       
CONECT   10   12   15                                                       
CONECT   11    5    9   19                                                  
CONECT   12    6   10   19                                                  
CONECT   13    3   18   19                                                  
CONECT   14    9   16   20                                                  
CONECT   15   10   17   21                                                  
CONECT   16    7   14   22                                                  
CONECT   17    8   15   23                                                  
CONECT   18    4   13   27                                                  
CONECT   19   11   12   13   26                                             
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   27                                                            
CONECT   25   27                                                            
CONECT   26   19   27                                                       
CONECT   27   18   24   25   26                                             
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

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3D PDB for NP0337910 (Chlorophenol red)
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SMILES for NP0337910 (Chlorophenol red)
OC1=C(Cl)C=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Cl)=C(O)C=C1
Download
INCHI for NP0337910 (Chlorophenol red)
InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
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View in JSmol
Synonyms
ValueSource
3',3''-Dichlorophenol- sulfonphthaleinHMDB
3',3''-DichlorophenolsulfonphthaleinHMDB
3',3'-DichlorophenolsulfonaphthaleinHMDB
3,3'-DichlorophenolsulfonephthaleinHMDB
3,3-Bis(3-chloro-4-hydroxyphenyl)3H-2,1-benzoxathiole S,S-dioxideHMDB
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[2-chlorophenol], 9ciHMDB
Chlorophenol red indicatorHMDB
Chlorphenol redHMDB
ChlorphenolsulfonphthaleinHMDB
DichlorophenolsulfonephthaleinHMDB
Reduced 2,6-dichlorophenolindophenolHMDB
Chlorophenol redMeSH
Chemical FormulaC19H12Cl2O5S
Average Mass423.2670 Da
Monoisotopic Mass421.97825 Da
IUPAC Name3,3-bis(3-chloro-4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione
Traditional Namechlorophenol red
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Cl)=C(O)C=C1
InChI Identifier
InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
InChI KeyWWAABJGNHFGXSJ-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 benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzofurans  
Sub ClassBenzofuranones  
Direct ParentBenzofuranones  
Alternative Parents
Substituents
  • Benzofuranone
    • 

  • Phthalide
    • 

  • Benzoxathiole
    • 

  • 2-halophenol
    • 

  • 2-chlorophenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Phenol
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Organosulfonic acid ester
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP4.05ALOGPS
logP5.32ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)7.6ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity103.73 m³·mol⁻¹ChemAxon
Polarizability39.1 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036699  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015635  
KNApSAcK IDNot Available
Chemspider ID19293  
KEGG Compound IDC05720  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorophenol red  
METLIN IDNot Available
PubChem Compound20486  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available