ChemFOnt: Showing chemical card for [(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid (CFc000130369)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:50 UTC

Chemfont ID

CFc000130369

Molecule Identification

Common Name

[(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid

Definition

[(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Based on a literature review very few articles have been published on [(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(1-Hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonate	Generator
[(1-Hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulphonate	Generator
[(1-Hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₁₅H₁₄O₆S

Average Molecular Weight

322.33

Monoisotopic Molecular Weight

322.051109345

IUPAC Name

[(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid

Traditional Name

(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC(C(OS(O)(=O)=O)C(=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O6S/c16-13(11-7-3-1-4-8-11)15(21-22(18,19)20)14(17)12-9-5-2-6-10-12/h1-10,13,15-16H,(H,18,19,20)

InChI Key

ZXZSVWXZTPDIET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retro-dihydrochalcones

Alternative Parents

Substituents

Retro-dihydrochalcone
Alkyl-phenylketone
Butyrophenone
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Monocyclic benzene moiety
Beta-hydroxy ketone
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Organooxygen compound
Organic oxygen compound
Aromatic alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149960)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	0.32	ALOGPS
logP	0.43	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.48 m³·mol⁻¹	ChemAxon
Polarizability	30.41 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

HMDB0149960

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 [(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid (CFc000130369)

MOL for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

3D MOL for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

3D SDF for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

3D-SDF for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

PDB for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

3D PDB for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

SMILES for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

INCHI for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

Structure for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)

3D Structure for CFc000130369 ([(1-hydroxy-3-oxo-1,3-diphenylpropan-2-yl)oxy]sulfonic acid)