Benzenesulfonamide, N-chloro-4-methyl-, sodium salt (1:1) (CHEM009778)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:10:59 UTC
Update Date2016-11-09 01:14:04 UTC
Accession NumberCHEM009778
Identification
Common NameBenzenesulfonamide, N-chloro-4-methyl-, sodium salt (1:1)
ClassSmall Molecule
DescriptionAn organic sodium salt derivative of toluene-4-sulfonamide with a chloro substituent in place of an amino hydrogen.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(N-Chloro-p-toluenesulfonamido)sodiumChEBI
Acti-chloreChEBI
ChloraloneChEBI
Chloramine-tChEBI
ChlorasanChEBI
ChloraseptineChEBI
ChlorazanChEBI
ChlorazeneChEBI
ChlorazoneChEBI
Chlorina aktivinChEBI
ChlorosolChEBI
ChlorozoneChEBI
ChlorseptolChEBI
HeliogenChEBI
MannoliteChEBI
Monochloramine TChEBI
MultichlorChEBI
N-Chloro-p-toluenesulfonamide sodiumChEBI
Sodium chloramine TChEBI
Sodium N-chloro-p-toluenesulfonamideChEBI
Sodium p-toluenesulfonchloramideChEBI
Sodium p-toluenesulfonylchloramideChEBI
Sodium tosylchloramideChEBI
TampulesChEBI
TochlorineChEBI
TolamineChEBI
Tosilcloramida sodicaChEBI
Tosylchloramide sodiqueChEBI
Tosylchloramide sodiumChEBI
Tosylchloramidum natricumChEBI
(N-Chloro-p-toluenesulphonamido)sodiumGenerator
N-Chloro-p-toluenesulphonamide sodiumGenerator
Sodium N-chloro-p-toluenesulphonamideGenerator
Sodium p-toluenesulphonchloramideGenerator
Sodium p-toluenesulphonylchloramideGenerator
Chloramine-T anhydrousMeSH
Chloramine-T trihydrateMeSH
(N-Chloro-p-toluenesulfonamide)sodiumMeSH
Chloramine-T, 36CL-labeledMeSH
ClorinaMeSH
EuclorinaMeSH
HydroclonazoneMeSH
Sodium;chloro-(4-methylphenyl)sulphonylazanideGenerator
Chloramine TMeSH, KEGG
Chemical FormulaC7H7ClNNaO2S
Average Molecular Mass227.640 g/mol
Monoisotopic Mass226.978 g/mol
CAS Registry Number127-65-1
IUPAC Namesodium chloro(4-methylbenzenesulfonyl)azanide
Traditional Namesodium chloramine T anion
SMILES[Na+].CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl
InChI IdentifierInChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1
InChI KeyVDQQXEISLMTGAB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Tosyl compound
  • Benzenesulfonyl group
  • Toluene
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organic metal halide
  • Organic alkali metal salt
  • Organic sodium salt
  • Organic salt
  • Organic oxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility1.52 g/LALOGPS
logP-1ALOGPS
logP1.85ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.79 m³·mol⁻¹ChemAxon
Polarizability19.01 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-e956ccbfcdfa1f786fc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0490000000-eab94635e0d648105886Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ou-9850000000-2775f20141a031f1992dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9300000000-a6caee05317dd252386fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-0ef932fbb0e0f1513fe6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-4b2811eaa2a43d9e9f81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0190000000-d5da98262e65171b21b6Spectrum
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 IDDB11486
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 LinkChloramine_T
Chemspider IDNot Available
ChEBI ID53767
PubChem Compound ID3641960
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=10513008
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11601449
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24195278
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24213014
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2758361