ContaminantDB: 4-methoxy-3-(3-oxobutanamido)benzene-1-sulfonic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:02:17 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042630

Identification

Common Name

4-methoxy-3-(3-oxobutanamido)benzene-1-sulfonic 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
N-(2-Methoxy-5-sulfophenyl)-3-oxobutanimidate	Generator
N-(2-Methoxy-5-sulphophenyl)-3-oxobutanimidate	Generator
N-(2-Methoxy-5-sulphophenyl)-3-oxobutanimidic acid	Generator

Chemical Formula

C₁₁H₁₃NO₆S

Average Molecular Mass

287.290 g/mol

Monoisotopic Mass

287.046 g/mol

CAS Registry Number

6375-00-4

IUPAC Name

N-(2-methoxy-5-sulfophenyl)-3-oxobutanimidic acid

Traditional Name

N-(2-methoxy-5-sulfophenyl)-3-oxobutanimidic acid

SMILES

COC1=C(C=C(C=C1)S(O)(=O)=O)N=C(O)CC(C)=O

InChI Identifier

InChI=1S/C11H13NO6S/c1-7(13)5-11(14)12-9-6-8(19(15,16)17)3-4-10(9)18-2/h3-4,6H,5H2,1-2H3,(H,12,14)(H,15,16,17)

InChI Key

ODRQFTFZXVRPDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Methoxyaniline
Anilide
1-sulfo,2-unsubstituted aromatic compound
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
N-arylamide
Alkyl aryl ether
Fatty amide
Fatty acyl
1,3-dicarbonyl compound
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid derivative
Ether
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
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	0.49 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	0.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.26 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.66 m³·mol⁻¹	ChemAxon
Polarizability	26.78 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	splash10-0uki-0090000000-f8135a01d9c46307e43a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1190000000-34d9fda15889c55ef6c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-8910000000-25ce3d075dc62fdefdb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1090000000-f4129a82a370dfdcb8ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0lzi-7590000000-0a6180f1146a3cdc34a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-36254eb0d359d1d96390	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

80772

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

4-methoxy-3-(3-oxobutanamido)benzene-1-sulfonic acid (CHEM042630)

Structure for CHEM042630: 4-methoxy-3-(3-oxobutanamido)benzene-1-sulfonic acid