1,6:3,4-dianhydro-2-O-tosyl-β-D-galactopyranose (CHEM044997)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:44:52 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044997
Identification
Common Name1,6:3,4-dianhydro-2-O-tosyl-β-D-galactopyranose
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,2S,4R,5R,6S)-3,7,9-Trioxatricyclo[4.2.1.0,]nonan-5-yl 4-methylbenzene-1-sulfonic acidGenerator
(1R,2S,4R,5R,6S)-3,7,9-Trioxatricyclo[4.2.1.0,]nonan-5-yl 4-methylbenzene-1-sulphonateGenerator
(1R,2S,4R,5R,6S)-3,7,9-Trioxatricyclo[4.2.1.0,]nonan-5-yl 4-methylbenzene-1-sulphonic acidGenerator
(1R,2S,4R,5R,6S)-3,7,9-Trioxatricyclo[4.2.1.0²,⁴]nonan-5-yl 4-methylbenzene-1-sulfonic acidGenerator
(1R,2S,4R,5R,6S)-3,7,9-Trioxatricyclo[4.2.1.0²,⁴]nonan-5-yl 4-methylbenzene-1-sulphonateGenerator
(1R,2S,4R,5R,6S)-3,7,9-Trioxatricyclo[4.2.1.0²,⁴]nonan-5-yl 4-methylbenzene-1-sulphonic acidGenerator
Chemical FormulaC13H14O6S
Average Molecular Mass298.310 g/mol
Monoisotopic Mass298.051 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,2S,4R,5R,6S)-3,7,9-trioxatricyclo[4.2.1.0^{2,4}]nonan-5-yl 4-methylbenzene-1-sulfonate
Traditional Name(1R,2S,4R,5R,6S)-3,7,9-trioxatricyclo[4.2.1.0^{2,4}]nonan-5-yl 4-methylbenzenesulfonate
SMILES[H][C@@]12O[C@@]1([H])[C@@]([H])(OS(=O)(=O)C1=CC=C(C)C=C1)[C@@]1([H])OC[C@@]2([H])O1
InChI IdentifierInChI=1S/C13H14O6S/c1-7-2-4-8(5-3-7)20(14,15)19-12-11-10(18-11)9-6-16-13(12)17-9/h2-5,9-13H,6H2,1H3/t9-,10+,11-,12-,13+/m1/s1
InChI KeyXIOHREILWINAMO-MLGHIDQZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonate esters
Alternative Parents
Substituents
  • Benzenesulfonate ester
  • P-methylbenzenesulfonate
  • Tosyl compound
  • Benzenesulfonyl group
  • Arylsulfonic acid or derivatives
  • Toluene
  • Oxepane
  • Dioxepane
  • 1,4-dioxepane
  • Organosulfonic acid ester
  • Oxane
  • Monosaccharide
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility2.98 g/LALOGPS
logP0.83ALOGPS
logP1.95ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area74.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.85 m³·mol⁻¹ChemAxon
Polarizability32.51 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0002-0190000000-6e3112a4d5ba564953a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-9830000000-18b2b876562087b3a8f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvl-9000000000-98785ea890011de1dc33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-a09945f4c9924221f4c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1890000000-91157de6496e6ede6778Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9610000000-7259176c3b0c3f143e64Spectrum
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 ID98062235
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available