Showing chemical card for 2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid (CFc000161268)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:24 UTC

Chemfont ID

CFc000161268

Molecule Identification

Common Name

2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid

Definition

2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

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3D MOL for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

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3D SDF for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

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3D-SDF for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

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PDB for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

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3D PDB for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

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SMILES for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

OC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(C(CCC2)OS(O)(=O)=O)C1=O

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INCHI for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

InChI=1S/C16H13ClFNO9S/c17-8-4-9(18)10(5-12(8)27-6-13(20)21)19-15(22)7-2-1-3-11(14(7)16(19)23)28-29(24,25)26/h4-5,11H,1-3,6H2,(H,20,21)(H,24,25,26)

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Structure for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

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3D Structure for CFc000161268 (2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid)

Synonyms

Value	Source
2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetate	Generator
2-{2-chloro-5-[1,3-dioxo-4-(sulphooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetate	Generator
2-{2-chloro-5-[1,3-dioxo-4-(sulphooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid	Generator

Chemical Formula

C₁₆H₁₃ClFNO₉S

Average Molecular Weight

449.79

Monoisotopic Molecular Weight

448.998358

IUPAC Name

2-{2-chloro-5-[1,3-dioxo-4-(sulfooxy)-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl]-4-fluorophenoxy}acetic acid

Traditional Name

2-chloro-5-[1,3-dioxo-4-(sulfooxy)-4,5,6,7-tetrahydroisoindol-2-yl]-4-fluorophenoxyacetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(C(CCC2)OS(O)(=O)=O)C1=O

InChI Identifier

InChI=1S/C16H13ClFNO9S/c17-8-4-9(18)10(5-12(8)27-6-13(20)21)19-15(22)7-2-1-3-11(14(7)16(19)23)28-29(24,25)26/h4-5,11H,1-3,6H2,(H,20,21)(H,24,25,26)

InChI Key

MIOBUNRCAKYNNZ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.075 g/L	ALOGPS
logP	0.39	ALOGPS
logP	-1.6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	0.84	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.22 m³·mol⁻¹	ChemAxon
Polarizability	39.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0180860

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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