Record Information
Version1.0
Creation date2019-10-16 14:35:31 UTC
Update date2019-10-16 14:35:31 UTC
Primary IDFDB093737
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-(2-Hydroxyphenyl)acetamide sulfate
Description2-acetamidophenol sulfate, also known as 2-hydroxyacetanilide sulfate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 2-acetamidophenol sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa). An aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-Acetamidophenyl sulfateChEBI
2-Hydroxyacetanilide sulfateChEBI
Sulfuric acid mono-(2-acetylamino-phenyl ester)ChEBI
2-Acetamidophenyl sulfuric acidGenerator
2-Acetamidophenyl sulphateGenerator
2-Acetamidophenyl sulphuric acidGenerator
2-Hydroxyacetanilide sulfuric acidGenerator
2-Hydroxyacetanilide sulphateGenerator
2-Hydroxyacetanilide sulphuric acidGenerator
Sulfate mono-(2-acetylamino-phenyl ester)Generator
Sulphate mono-(2-acetylamino-phenyl ester)Generator
Sulphuric acid mono-(2-acetylamino-phenyl ester)Generator
2-Acetamidophenol sulfuric acidGenerator
2-Acetamidophenol sulphateGenerator
2-Acetamidophenol sulphuric acidGenerator
HPAA sulfateHMDB
N-(2-Hydroxyphenyl)acetamide sulfateHMDB
N-Acetyl-o-aminophenol sulfateHMDB
N-[2-(Sulfooxy)phenyl]acetamideHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.75 g/LALOGPS
logP-0.92ALOGPS
logP0.79ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-0.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.19 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.65 m³·mol⁻¹ChemAxon
Polarizability20.5 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H9NO5S
IUPAC nameN-[2-(sulfooxy)phenyl]ethanimidic acid
InChI IdentifierInChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChI KeyJCVGTUVGDOWZJE-UHFFFAOYSA-N
Isomeric SMILESCC(O)=NC1=CC=CC=C1OS(O)(=O)=O
Average Molecular Weight231.22
Monoisotopic Molecular Weight231.020143568
Classification
Description belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Acetanilide
  • N-acetylarylamine
  • Anilide
  • Phenoxy compound
  • N-arylamide
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Foods

Grains:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0490000000-f072dae9d560b5c7b550View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0920000000-10fe8e30e920954b5dbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9200000000-d7e9026c3204870926cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0490000000-9ec2943f4532f51787c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zg0-1910000000-af847fe3648ced180becView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-8900000000-75a3e0ebc6c4d705c225View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyFOBI:030621
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference