ChemFOnt: Showing chemical card for Sulfuric acid 4-methoxyphenyl ester (CFc000222443)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:14 UTC

Chemfont ID

CFc000222443

Molecule Identification

Common Name

Sulfuric acid 4-methoxyphenyl ester

Definition

Sulfuric acid 4-methoxyphenyl ester belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Sulfuric acid 4-methoxyphenyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sulfate 4-methoxyphenyl ester	Generator
Sulphate 4-methoxyphenyl ester	Generator
Sulphuric acid 4-methoxyphenyl ester	Generator

Chemical Formula

C₇H₈O₅S

Average Molecular Weight

204.2

Monoisotopic Molecular Weight

204.009244532

IUPAC Name

(4-methoxyphenyl)oxidanesulfonic acid

Traditional Name

(4-methoxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

InChI Key

IGTMFIJOUADBDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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
logP	1.04	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.49 m³·mol⁻¹	ChemAxon
Polarizability	18.05 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

HMDB0242192

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62895957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14199589

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Sulfuric acid 4-methoxyphenyl ester (CFc000222443)

MOL for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

3D MOL for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

3D SDF for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

3D-SDF for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

PDB for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

3D PDB for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

SMILES for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

INCHI for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

Structure for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)

3D Structure for CFc000222443 (Sulfuric acid 4-methoxyphenyl ester)