2-[Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)(hydroxy)methyl]benzenesulfonic acid (CHEM043624)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:06:25 UTC
Update Date2016-11-09 01:22:57 UTC
Accession NumberCHEM043624
Identification
Common Name2-[Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)(hydroxy)methyl]benzenesulfonic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC21H16Br4O6S
Average Molecular Mass716.030 g/mol
Monoisotopic Mass711.740 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[bis(3,5-dibromo-4-hydroxy-2-methylphenyl)(hydroxy)methyl]benzene-1-sulfonic acid
Traditional Name2-[bis(3,5-dibromo-4-hydroxy-2-methylphenyl)(hydroxy)methyl]benzenesulfonic acid
SMILESCC1=C(Br)C(O)=C(Br)C=C1C(O)(C1=CC(Br)=C(O)C(Br)=C1C)C1=CC=CC=C1S(O)(=O)=O
InChI IdentifierInChI=1S/C21H16Br4O6S/c1-9-12(7-14(22)19(26)17(9)24)21(28,11-5-3-4-6-16(11)32(29,30)31)13-8-15(23)20(27)18(25)10(13)2/h3-8,26-28H,1-2H3,(H,29,30,31)
InChI KeyROLZRPVMBQFMKB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTriphenyl compounds
Sub ClassNot Available
Direct ParentTriphenyl compounds
Alternative Parents
Substituents
  • Triphenyl compound
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • 2-halophenol
  • M-cresol
  • 2-bromophenol
  • Bromobenzene
  • Halobenzene
  • Phenol
  • Toluene
  • Aryl bromide
  • Aryl halide
  • Monocyclic benzene moiety
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Tertiary alcohol
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Aromatic alcohol
  • Organic oxygen compound
  • Organohalogen compound
  • Organobromide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0035 g/LALOGPS
logP3.38ALOGPS
logP5.11ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity138.47 m³·mol⁻¹ChemAxon
Polarizability52.99 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-03di-0000005900-61533fe34e4a566b3802Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gx0-2000019300-80175dffe20df48e5e36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-4020049000-2c0c7d1a15301da57329Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000900-2bd0792cf5eec32b5d70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0360015900-441f8577f627b2256128Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-2890001000-e3aa9208466bd3eca911Spectrum
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 ID90257
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available