ChemFOnt: Showing chemical card for 3-[3-(sulfooxy)phenyl]prop-2-ynoic acid (CFc000163972)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:15 UTC

Chemfont ID

CFc000163972

Molecule Identification

Common Name

3-[3-(sulfooxy)phenyl]prop-2-ynoic acid

Definition

3-[3-(sulfooxy)phenyl]prop-2-ynoic acid 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 3-[3-(sulfooxy)phenyl]prop-2-ynoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[3-(Sulfooxy)phenyl]prop-2-ynoate	Generator
3-[3-(Sulphooxy)phenyl]prop-2-ynoate	Generator
3-[3-(Sulphooxy)phenyl]prop-2-ynoic acid	Generator

Chemical Formula

C₉H₆O₆S

Average Molecular Weight

242.2

Monoisotopic Molecular Weight

241.988509087

IUPAC Name

3-[3-(sulfooxy)phenyl]prop-2-ynoic acid

Traditional Name

3-[3-(sulfooxy)phenyl]prop-2-ynoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C#CC1=CC(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C9H6O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,(H,10,11)(H,12,13,14)

InChI Key

CCXPQFBXRAOJRW-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
Monocyclic benzene moiety
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Sulfate-ester
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	0.089 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	1.37	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.42 m³·mol⁻¹	ChemAxon
Polarizability	21.15 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

HMDB0183682

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 3-[3-(sulfooxy)phenyl]prop-2-ynoic acid (CFc000163972)

MOL for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

3D MOL for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

3D SDF for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

3D-SDF for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

PDB for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

3D PDB for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

SMILES for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

INCHI for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

Structure for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)

3D Structure for CFc000163972 (3-[3-(sulfooxy)phenyl]prop-2-ynoic acid)