2-amino-5-nitrobenzenesulfonic acid (CHEM045484)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:20:18 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045484
Identification
Common Name2-amino-5-nitrobenzenesulfonic acid
ClassSmall Molecule
DescriptionThe arenesulfonic acid that is benzenesulfonic acid substituted at the ortho position by an amino group and at the para posiion
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Nitro-2-sulfoanilineChEBI
p-Nitroanilin-O-sulphonic acidChEBI
p-Nitroaniline-2-sulfonic acidChEBI
p-Nitroaniline-O-sulfonic acidChEBI
p-Nitroaniline-O-sulphonic acidChEBI
4-Nitro-2-sulphoanilineGenerator
p-Nitroanilin-O-sulfonateGenerator
p-Nitroanilin-O-sulfonic acidGenerator
p-Nitroanilin-O-sulphonateGenerator
p-Nitroaniline-2-sulfonateGenerator
p-Nitroaniline-2-sulphonateGenerator
p-Nitroaniline-2-sulphonic acidGenerator
p-Nitroaniline-O-sulfonateGenerator
p-Nitroaniline-O-sulphonateGenerator
2-Amino-5-nitrobenzenesulfonateGenerator
2-Amino-5-nitrobenzenesulphonateGenerator
2-Amino-5-nitrobenzenesulphonic acidGenerator
Chemical FormulaC6H6N2O5S
Average Molecular Mass218.180 g/mol
Monoisotopic Mass218.000 g/mol
CAS Registry Number96-75-3
IUPAC Name2-amino-5-nitrobenzene-1-sulfonic acid
Traditional Name2-amino-5-nitrobenzenesulfonic acid
SMILESNC1=C(C=C(C=C1)N(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)
InChI KeyLTASFWDWBYFZQQ-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Nitrobenzene
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitroaromatic compound
  • Aniline or substituted anilines
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP-1.3ALOGPS
logP-2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area126.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.71 m³·mol⁻¹ChemAxon
Polarizability17.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-cca7c3f3de8603c76b55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v4r-0790000000-d3470de89d86f7906978Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-8900000000-5274e360ce94de8d856aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-a23e857c01713d98dffaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-160212cd4a739e8749e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2090000000-e33a471dac083be98340Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID66925
PubChem Compound ID66786
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1650428