ChemFOnt: Showing chemical card for 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid (CFc000223927)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:59 UTC

Chemfont ID

CFc000223927

Molecule Identification

Common Name

4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

Definition

4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on 4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,7-Bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylate	Generator
4,7-Bis(3-chloro-2-sulphophenyl)-1,10-phenanthroline-2,9-dicarboxylate	Generator
4,7-Bis(3-chloro-2-sulphophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid	Generator
4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylate	Generator
4,7-Bis(chlorosulphophenyl)-1,10-phenanthroline-2,9-dicarboxylate	Generator
4,7-Bis(chlorosulphophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid	Generator
BCPDA	MeSH

Chemical Formula

C₂₆H₁₄Cl₂N₂O₁₀S₂

Average Molecular Weight

649.42

Monoisotopic Molecular Weight

647.9466924

IUPAC Name

4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

Traditional Name

4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=NC2=C(C=CC3=C2N=C(C=C3C2=C(C(Cl)=CC=C2)S(O)(=O)=O)C(O)=O)C(=C1)C1=C(C(Cl)=CC=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C26H14Cl2N2O10S2/c27-17-5-1-3-13(23(17)41(35,36)37)15-9-19(25(31)32)29-21-11(15)7-8-12-16(10-20(26(33)34)30-22(12)21)14-4-2-6-18(28)24(14)42(38,39)40/h1-10H,(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40)

InChI Key

VEJHUGGPLQWGPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
1,10-phenanthroline
Quinoline-2-carboxylic acid
4-phenylpyridine
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Chlorobenzene
Halobenzene
Pyridine
Benzenoid
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Aryl chloride
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Azacycle
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0051 g/L	ALOGPS
logP	0.03	ALOGPS
logP	-0.16	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	4.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	209.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.8 m³·mol⁻¹	ChemAxon
Polarizability	59.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0244391

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid (CFc000223927)

MOL for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D MOL for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D SDF for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D-SDF for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

PDB for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D PDB for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

SMILES for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

INCHI for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

Structure for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)

3D Structure for CFc000223927 (4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid)