Showing chemical card for [1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid (CFc000131665)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:55 UTC

Chemfont ID

CFc000131665

Molecule Identification

Common Name

[1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid

Definition

[1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a small amount of articles have been published on [1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

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3D MOL for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

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3D SDF for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

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3D-SDF for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

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PDB for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

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3D PDB for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

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SMILES for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

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

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INCHI for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

InChI=1S/C11H14O6S/c1-8(7-12)11(17-18(13,14)15)9-3-5-10(16-2)6-4-9/h3-8,11H,1-2H3,(H,13,14,15)

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Structure for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

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3D Structure for CFc000131665 ([1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid)

Synonyms

Value	Source
[1-(4-Methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonate	Generator
[1-(4-Methoxyphenyl)-2-methyl-3-oxopropoxy]sulphonate	Generator
[1-(4-Methoxyphenyl)-2-methyl-3-oxopropoxy]sulphonic acid	Generator

Chemical Formula

C₁₁H₁₄O₆S

Average Molecular Weight

274.29

Monoisotopic Molecular Weight

274.051109345

IUPAC Name

[1-(4-methoxyphenyl)-2-methyl-3-oxopropoxy]sulfonic acid

Traditional Name

1-(4-methoxyphenyl)-2-methyl-3-oxopropoxysulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H14O6S/c1-8(7-12)11(17-18(13,14)15)9-3-5-10(16-2)6-4-9/h3-8,11H,1-2H3,(H,13,14,15)

InChI Key

SIEOMEIUVBCFSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Phenoxy compounds
Methoxybenzenes
Anisoles
Alkyl aryl ethers
Sulfuric acid monoesters
Alkyl sulfates
Organic oxides
Hydrocarbon derivatives
Aldehydes

Substituents

Phenylpropane
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Ether
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Organic oxygen compound
Organic oxide
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	0.96 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	1.26	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.43 m³·mol⁻¹	ChemAxon
Polarizability	25.97 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

HMDB0151256

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