ChemFOnt: Showing chemical card for [(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid (CFc000127817)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:55:53 UTC

Chemfont ID

CFc000127817

Molecule Identification

Common Name

[(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid

Definition

[(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Based on a literature review a significant number of articles have been published on [(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(7-Hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonate	Generator
[(7-Hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulphonate	Generator
[(7-Hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₁₆H₁₄O₇S

Average Molecular Weight

350.34

Monoisotopic Molecular Weight

350.046023965

IUPAC Name

[(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid

Traditional Name

(7-hydroxy-4-oxo-3-phenyl-2,3-dihydro-1-benzopyran-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1)C(=O)C(C(COS(O)(=O)=O)O2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H14O7S/c17-11-6-7-12-13(8-11)23-14(9-22-24(19,20)21)15(16(12)18)10-4-2-1-3-5-10/h1-8,14-15,17H,9H2,(H,19,20,21)

InChI Key

PLRJODUZCYINAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanones

Alternative Parents

Substituents

Isoflavanone
Hydroxyisoflavonoid
Chromone
1-benzopyran
Chromane
Benzopyran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147408)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	0.41	ALOGPS
logP	2.11	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.67 m³·mol⁻¹	ChemAxon
Polarizability	33.06 Å³	ChemAxon
Number of Rings	3	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

HMDB0147408

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 [(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid (CFc000127817)

MOL for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

PDB for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

SMILES for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

INCHI for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

Structure for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000127817 ([(7-hydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)