Record Information
Version1.0
Creation Date2016-06-03 10:59:56 UTC
Update Date2016-11-09 01:22:56 UTC
Accession NumberCHEM043517
Identification
Common NameChlorosulfamic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
N-ChlorosulfamateGenerator
N-ChlorosulphamateGenerator
N-Chlorosulphamic acidGenerator
Chemical FormulaClH2NO3S
Average Molecular Mass131.530 g/mol
Monoisotopic Mass130.944 g/mol
CAS Registry Number17172-27-9
IUPAC NameN-chlorosulfamic acid
Traditional NameN-chlorosulfamic acid
SMILESOS(=O)(=O)NCl
InChI IdentifierInChI=1S/ClH2NO3S/c1-2-6(3,4)5/h2H,(H,3,4,5)
InChI KeyOGQPUOLFKIMRMF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen oxides
Direct ParentHalogen oxides
Alternative Parents
Substituents
  • Halogen oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External DescriptorsNot Available
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 Solubility17.4 g/LALOGPS
logP-1.4ALOGPS
logP-0.65ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.64 m³·mol⁻¹ChemAxon
Polarizability9.03 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-001i-2900000000-5af420b7a6d0e15c27a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-ba374f65c045a9c064a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-9100000000-0dd3ced5e1ebfeeca640Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-4a9aa7f5f13fa6a0376dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-66e4b2ec57bda555dddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-4900000000-e136b5d81984d9450b96Spectrum
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 IDNot Available
PubChem Compound ID19755960
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available