Bensultap (CHEM043894)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:24:40 UTC
Update Date2016-11-09 01:23:00 UTC
Accession NumberCHEM043894
Identification
Common NameBensultap
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Nereistoxin dibenzenesulfonateChEBI
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioateChEBI
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)ChEBI
S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)ChEBI
S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)ChEBI
Thiobenzenesulfonic acid S,s'-(2-(dimethylamino)trimethylene) esterChEBI
Nereistoxin dibenzenesulfonic acidGenerator
Nereistoxin dibenzenesulphonateGenerator
Nereistoxin dibenzenesulphonic acidGenerator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioic acidGenerator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulphothioateGenerator
S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulphothioic acidGenerator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonic acid)Generator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulphonate)Generator
S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulphonic acid)Generator
S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonic acid)Generator
S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonic acid)Generator
Thiobenzenesulfonate S,s'-(2-(dimethylamino)trimethylene) esterGenerator
Thiobenzenesulphonate S,s'-(2-(dimethylamino)trimethylene) esterGenerator
Thiobenzenesulphonic acid S,s'-(2-(dimethylamino)trimethylene) esterGenerator
BancolHMDB
Chemical FormulaC17H21NO4S4
Average Molecular Mass431.600 g/mol
Monoisotopic Mass431.035 g/mol
CAS Registry Number17606-31-4
IUPAC Name{1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine
Traditional Nameruban
SMILESCN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChI KeyYFXPPSKYMBTNAV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Substituents
  • Benzenesulfonyl group
  • Sulfonyl
  • Tertiary aliphatic amine
  • Tertiary amine
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.022 g/LALOGPS
logP2.24ALOGPS
logP3.5ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)7.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.52 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity111.26 m³·mol⁻¹ChemAxon
Polarizability44.14 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0006-8961000000-0ae66c219e09dbd2ca65Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-1521900000-4ec47c0976958d94b5e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0940100000-8d78ed67d0b0ffa79433Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-9d4feb9a79957090c0faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0200900000-a0b4cd244afba79b8658Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-1950400000-d45f3430d1de8c9277e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-479c7d1b5080a4f3962cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0240900000-ae6068a6f9c3ee76a0f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015c-1910200000-f38ea2acd948a63724d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-1900000000-04eb906e2c3feaa9bafaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0010900000-d9d53a6465805d982467Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-b6a7d4bddef7dc19073bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3900000000-6bae748b350d61ab9ec9Spectrum
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 IDHMDB0248963
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNereistoxin
Chemspider ID78640
ChEBI ID39188
PubChem Compound ID87176
Kegg Compound IDC18563
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.