3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid (CHEM044143)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:47:53 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044143
Identification
Common Name3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-{N-[3-(dimethylamino)propyl]1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonamido}-2-hydroxypropane-1-sulfonateGenerator
3-{N-[3-(dimethylamino)propyl]1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulphonamido}-2-hydroxypropane-1-sulphonateGenerator
3-{N-[3-(dimethylamino)propyl]1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulphonamido}-2-hydroxypropane-1-sulphonic acidGenerator
Chemical FormulaC14H19F13N2O6S2
Average Molecular Mass622.410 g/mol
Monoisotopic Mass622.048 g/mol
CAS Registry NumberNot Available
IUPAC Name3-{N-[3-(dimethylamino)propyl]1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonamido}-2-hydroxypropane-1-sulfonic acid
Traditional Name3-{N-[3-(dimethylamino)propyl]1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonamido}-2-hydroxypropane-1-sulfonic acid
SMILESCN(C)CCCN(CC(O)CS(O)(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C14H19F13N2O6S2/c1-28(2)4-3-5-29(6-8(30)7-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,30H,3-7H2,1-2H3,(H,31,32,33)
InChI KeyPICDOBBGSXEWGK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonamides
Alternative Parents
Substituents
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Organosulfonic acid
  • Sulfonyl
  • Aminosulfonyl compound
  • Alkanesulfonic acid
  • Secondary alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl fluoride
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Alkyl halide
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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 Solubility0.24 g/LALOGPS
logP2.63ALOGPS
logP0.89ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area115.22 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity96.5 m³·mol⁻¹ChemAxon
Polarizability41.9 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0l0i-3603309000-588ac433b8c043592d29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00li-6129151000-e13d12518049b202fe91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-6900000000-21b4ed522961edcc496eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-9611002000-0c9f59565ad956aed458Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9001102000-dd1db4d5a1e49850a860Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9241000000-726c3831b3b0d77564b7Spectrum
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 ID173213
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available