ChemFOnt: Showing chemical card for ({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid (CFc000160120)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:30 UTC

Chemfont ID

CFc000160120

Molecule Identification

Common Name

({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid

Definition

({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. Based on a literature review very few articles have been published on ({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonate	Generator
({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulphonate	Generator
({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₁₂H₁₂O₇S

Average Molecular Weight

300.28

Monoisotopic Molecular Weight

300.0303739

IUPAC Name

({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid

Traditional Name

{4-[(1E)-4-hydroxy-3-oxo-2-benzofuran-1-ylidene]butan-2-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC(C)OS(O)(=O)=O)=C1/OC(=O)C2=C1C=CC=C2O

InChI Identifier

InChI=1S/C12H12O7S/c1-7(19-20(15,16)17)5-6-10-8-3-2-4-9(13)11(8)12(14)18-10/h2-4,6-7,13H,5H2,1H3,(H,15,16,17)/b10-6+

InChI Key

FUXNZPXVIDYLBB-UXBLZVDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Isobenzofuranones

Direct Parent

Isobenzofuranones

Alternative Parents

Substituents

Isobenzofuranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Enol ester
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	0.02	ALOGPS
logP	1.96	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70 m³·mol⁻¹	ChemAxon
Polarizability	27.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179712

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

Showing chemical card for ({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid (CFc000160120)

MOL for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

3D MOL for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

3D SDF for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

3D-SDF for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

PDB for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

3D PDB for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

SMILES for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

INCHI for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

Structure for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)

3D Structure for CFc000160120 (({4-[(1E)-4-hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]butan-2-yl}oxy)sulfonic acid)