ChemFOnt: Showing chemical card for {1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid (CFc000144475)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:38 UTC

Chemfont ID

CFc000144475

Molecule Identification

Common Name

{1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid

Definition

{1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on {1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonate	Generator
{1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulphonate	Generator
{1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₁₄O₇S

Average Molecular Weight

302.3

Monoisotopic Molecular Weight

302.046023965

IUPAC Name

{1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid

Traditional Name

1-[4-(acetyloxy)phenyl]-3-oxobutoxysulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H14O7S/c1-8(13)7-12(19-20(15,16)17)10-3-5-11(6-4-10)18-9(2)14/h3-6,12H,7H2,1-2H3,(H,15,16,17)

InChI Key

BNIAEVUCSLBYGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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	0.26 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	0.97	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68 m³·mol⁻¹	ChemAxon
Polarizability	28.13 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

HMDB0164067

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-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid (CFc000144475)

MOL for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

3D MOL for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

3D SDF for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

3D-SDF for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

PDB for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

3D PDB for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

SMILES for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

INCHI for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

Structure for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)

3D Structure for CFc000144475 ({1-[4-(acetyloxy)phenyl]-3-oxobutoxy}sulfonic acid)