ContaminantDB: 3-[(4-Fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:41:35 UTC

Update Date

2016-11-09 01:22:52 UTC

Accession Number

CHEM043199

Identification

Common Name

3-[(4-Fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-Fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanoate	Generator
3-(4-Fluorobenzenesulphonyl)-2-hydroxy-2-methylpropanoate	Generator
3-(4-Fluorobenzenesulphonyl)-2-hydroxy-2-methylpropanoic acid	Generator

Chemical Formula

C₁₀H₁₁FO₅S

Average Molecular Mass

262.250 g/mol

Monoisotopic Mass

262.031 g/mol

CAS Registry Number

151262-57-6

IUPAC Name

3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanoic acid

Traditional Name

3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanoic acid

SMILES

CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H11FO5S/c1-10(14,9(12)13)6-17(15,16)8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)

InChI Key

DSXJLPDNNPNIRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Fluorobenzene
Halobenzene
Alpha-hydroxy acid
Aryl fluoride
Aryl halide
Hydroxy acid
Tertiary alcohol
Sulfonyl
Sulfone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organofluoride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.98 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.54	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.62 m³·mol⁻¹	ChemAxon
Polarizability	22.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fs-0390000000-2ab772b57e86749b5dba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07i2-5590000000-2eadd26300882192797a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053s-9800000000-8702a1c0e599e5358d72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1090000000-89e9c156ff3cc17bcd04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9050000000-383677414c6a958162dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9210000000-bc0f0150569f2b39871b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11557985

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-[(4-Fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoic acid (CHEM043199)

Structure for CHEM043199: 3-[(4-Fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoic acid