Bisphenol S (CHEM015124)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:43:57 UTC
Update Date2016-11-09 01:15:09 UTC
Accession NumberCHEM015124
Identification
Common NameBisphenol S
ClassSmall Molecule
DescriptionA sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1'-Sulfonylbis(4-hydroxybenzene)ChEBI
4,4'-Dihydroxydiphenyl sulfoneChEBI
Bis(4-hydroxyphenyl) sulfoneChEBI
Bis(p-hydroxyphenyl) sulfoneChEBI
DHDPHSChEBI
1,1'-Sulphonylbis(4-hydroxybenzene)Generator
4,4'-Dihydroxydiphenyl sulphoneGenerator
Bis(4-hydroxyphenyl) sulphoneGenerator
Bis(p-hydroxyphenyl) sulphoneGenerator
4,4'-SulphonyldiphenolHMDB
Bis(4-hydroxyphenyl)sulfoneHMDB
4-(4-Hydroxyphenyl)sulphonylphenolHMDB
Bisphenol SChEBI
Chemical FormulaC12H10O4S
Average Molecular Mass250.270 g/mol
Monoisotopic Mass250.030 g/mol
CAS Registry Number80-09-1
IUPAC Name4-(4-hydroxybenzenesulfonyl)phenol
Traditional Namebisphenol S
SMILESOC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
InChI KeyVPWNQTHUCYMVMZ-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Sulfonyl
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • 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 Solubility0.61 g/LALOGPS
logP1.89ALOGPS
logP2.32ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.42ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.55 m³·mol⁻¹ChemAxon
Polarizability24.11 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, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-71e07fede287ba15d4d5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9100000000-4af6ec9fbeb9ecbae031Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0a4i-1900000000-1228c780d73365e23d13Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0pb9-1940000000-20ac0e6a0d0407471d17Spectrum
LC-MS/MSLC-MS/MS Spectrum - 80V, Negativesplash10-0002-0090000000-1a9b0ed70f1f002084afSpectrum
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-05fr-1900000000-2b8b08211a1513f1cb42Spectrum
LC-MS/MSLC-MS/MS Spectrum - 80V, Positivesplash10-00di-3900000000-04270422ce53d836bf32Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0a4i-0900000000-a9b707b56fa966d67628Spectrum
LC-MS/MSLC-MS/MS Spectrum - 55V, Negativesplash10-0a4i-0900000000-9e552b0c1adcc4a42cd0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0002-0190000000-2daa3fd7bc4e516c6783Spectrum
LC-MS/MSLC-MS/MS Spectrum - 55V, Negativesplash10-0002-0090000000-7cfcc9ba34096ede370bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-0a4i-0900000000-fe95e9d0170e8f6018d6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4i-0920000000-34b554cbff4e81ef9535Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0940000000-677efef9b8081b1a724fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0002-0090000000-08ba7cd357c789881a8bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-f0e23a66e831ba4aef0cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-0900000000-b81590e82539d2e27a9dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0udi-0390000000-aabc7ae6c5d4a134c0a7Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-0290000000-1544f9491a7bbaac73e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-e031a6e1e0d7af75f694Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-1d50d469d27e3c0e4001Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9220000000-2a512224fca3a9c94394Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-76c792b26a3b9db43670Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-db69db2a41a0051f9290Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9020000000-fd817173434ee14ba7d9Spectrum
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 IDHMDB0240712
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBisphenol_S
Chemspider ID6374
ChEBI ID34372
PubChem Compound ID6626
Kegg Compound IDC14216
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11707948
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22591511
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23806087
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26822215
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26867649
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26994432
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=27003841
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=27213244
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=27241191
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=27273607