ChemFOnt: Showing chemical card for ({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid (CFc000163247)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:53:56 UTC

Chemfont ID

CFc000163247

Molecule Identification

Common Name

({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid

Definition

({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on ({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonate	Generator
({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulphonate	Generator
({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₁₂H₁₆O₇S

Average Molecular Weight

304.31

Monoisotopic Molecular Weight

304.061674029

IUPAC Name

({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid

Traditional Name

{4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(COC(=O)CC(C)OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C12H16O7S/c1-9(19-20(14,15)16)7-12(13)18-8-10-3-5-11(17-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,15,16)

InChI Key

GFQLPGCXDJFNNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	1.38	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	69.3 m³·mol⁻¹	ChemAxon
Polarizability	29.21 Å³	ChemAxon
Number of Rings	1	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

HMDB0182839

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-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid (CFc000163247)

MOL for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

3D MOL for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

3D SDF for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

3D-SDF for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

PDB for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

3D PDB for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

SMILES for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

INCHI for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

Structure for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)

3D Structure for CFc000163247 (({4-[(4-methoxyphenyl)methoxy]-4-oxobutan-2-yl}oxy)sulfonic acid)