Showing Compound Chlorophenol red (FDB015635)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:58 UTC

Update date

2018-05-29 01:20:37 UTC

Primary ID

FDB015635

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Chlorophenol red

Description

Chlorophenol red belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. Based on a literature review a significant number of articles have been published on Chlorophenol red.

CAS Number

4430-20-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
3',3''-Dichlorophenol- sulfonphthalein	HMDB
3',3''-Dichlorophenolsulfonphthalein	HMDB
3',3'-Dichlorophenolsulfonaphthalein	HMDB
3,3'-Dichlorophenolsulfonephthalein	HMDB
3,3-Bis(3-chloro-4-hydroxyphenyl)3H-2,1-benzoxathiole S,S-dioxide	HMDB
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[2-chlorophenol], 9ci	HMDB
Chlorophenol red indicator	HMDB
Chlorphenol red	HMDB
Chlorphenolsulfonphthalein	HMDB
Dichlorophenolsulfonephthalein	HMDB
Reduced 2,6-dichlorophenolindophenol	HMDB
Chlorophenol red	MeSH
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[2-chlorophenol], 9CI	db_source
Reduced 2,6-Dichlorophenolindophenol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.05	ALOGPS
logP	5.32	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.73 m³·mol⁻¹	ChemAxon
Polarizability	39.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C19H12Cl2O5S

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

423.267

Monoisotopic Molecular Weight

421.978249598

Classification

Description

Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Industrial application:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 53.92%; H 2.86%; Cl 16.75%; O 18.90%; S 7.58%	DFC
Melting Point	Mp 261-262°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Chlorophenol red, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-1494300000-ebb14e53125f5d2cd442	Spectrum
Predicted GC-MS	Chlorophenol red, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-4009310000-098761853c02178713aa	Spectrum
Predicted GC-MS	Chlorophenol red, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0010900000-651aa37ef605713d2223	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0231900000-1a6db8cbf0685e7a217e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-3941000000-f59792ab4e0112506545	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0002900000-d80d8e61b9c7699a088c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-0413900000-fe687c782d1e635377e8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-2933100000-d08a557d24ab7802a80c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-b05d41c97edf4017e4aa	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0012900000-0a65edb4ef991df36de0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0196000000-dc0ddd8ae2cc9a445447	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-554c75aa4fb3fcdea4cf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0100900000-63a7ae30c2d49dc071aa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1190100000-7d964675c4f9b59003be	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

19293

ChEMBL ID

Not Available

KEGG Compound ID

C05720

Pubchem Compound ID

20486

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36699

CRC / DFC (Dictionary of Food Compounds) ID

KFJ79-J:KFJ79-J

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Chlorophenol_red

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Chlorophenol red (FDB015635)

Structure for FDB015635 (Chlorophenol red)