2-Methyl-5-nitrobenzenesulfonic acid (CHEM009612)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:07:59 UTC
Update Date2016-11-09 01:14:02 UTC
Accession NumberCHEM009612
Identification
Common Name2-Methyl-5-nitrobenzenesulfonic acid
ClassSmall Molecule
DescriptionThe arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Methyl-5-nitrobenzenesulphonic acidChEBI
4-Mitro-2-toluenesulphonic acidChEBI
4-Nitro-2-toluenesulfonic acidChEBI
4-Nitrotoluene-2-sulphonic acidChEBI
5-Nitro-2-methylbenzenesulfonic acidChEBI
5-Nitro-2-methylbenzenesulphonic acidChEBI
5-Nitro-O-toluenesulfonic acidChEBI
5-Nitro-O-toluenesulphonic acidChEBI
p-Nitrotoluene-O-sulfonic acidChEBI
p-Nitrotoluene-O-sulphonic acidChEBI
p-Nitrotoluol-O-sulfonic acidChEBI
2-Methyl-5-nitrobenzenesulfonateGenerator
2-Methyl-5-nitrobenzenesulfonic acidGenerator
2-Methyl-5-nitrobenzenesulphonateGenerator
4-Mitro-2-toluenesulfonateGenerator
4-Mitro-2-toluenesulfonic acidGenerator
4-Mitro-2-toluenesulphonateGenerator
4-Nitro-2-toluenesulfonateGenerator
4-Nitro-2-toluenesulphonateGenerator
4-Nitro-2-toluenesulphonic acidGenerator
4-Nitrotoluene-2-sulfonateGenerator
4-Nitrotoluene-2-sulphonateGenerator
5-Nitro-2-methylbenzenesulfonateGenerator
5-Nitro-2-methylbenzenesulphonateGenerator
5-Nitro-O-toluenesulfonateGenerator
5-Nitro-O-toluenesulphonateGenerator
p-Nitrotoluene-O-sulfonateGenerator
p-Nitrotoluene-O-sulphonateGenerator
p-Nitrotoluol-O-sulfonateGenerator
p-Nitrotoluol-O-sulphonateGenerator
p-Nitrotoluol-O-sulphonic acidGenerator
4-Nitrotoluene-2-sulfonic acidGenerator
Chemical FormulaC7H7NO5S
Average Molecular Mass217.200 g/mol
Monoisotopic Mass217.004 g/mol
CAS Registry Number121-03-9
IUPAC Name2-methyl-5-nitrobenzene-1-sulfonic acid
Traditional Name2-methyl-5-nitrobenzenesulfonic acid
SMILESCC1=C(C=C(C=C1)N(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChI KeyZDTXQHVBLWYPHS-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
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitrotoluene
  • Benzenesulfonyl group
  • Nitrobenzene
  • Nitroaromatic compound
  • Toluene
  • Organic sulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen 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 Solubility0.44 g/LALOGPS
logP-0.77ALOGPS
logP1.61ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.05 m³·mol⁻¹ChemAxon
Polarizability18.54 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-5635bcaef2382b77d0aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0590000000-d4583bf2742a523a0005Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-9800000000-1d0f55c86211fbf1a1d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-7f03f798571255f0a467Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-0fbab38c671cf36b5967Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ai-9150000000-8b389d781eca1b095734Spectrum
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 ID67120
PubChem Compound ID8458
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