1.02016-01-06 21:15:09 UTC2018-01-25 19:56:16 UTCFDB0313174-Methyl-catechol-2-O-sulphate4-methyl-catechol-2-o-sulphate is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 4-methyl-catechol-2-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). C7H8O5S204.2204.009244532(2-hydroxy-5-methylphenyl)oxidanesulfonic acid(2-hydroxy-5-methylphenyl)oxidanesulfonic acidCC1=CC(OS(O)(=O)=O)=C(O)C=C1InChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)CMEBXVIUEVCAFK-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.PhenylsulfatesOrganic compoundsOrganic acids and derivativesOrganic sulfuric acids and derivativesArylsulfatesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoidsHydrocarbon derivativesOrganic oxidesOrganooxygen compoundsPara cresolsPhenoxy compoundsSulfuric acid monoestersToluenes1-hydroxy-2-unsubstituted benzenoidAromatic homomonocyclic compoundBenzenoidHydrocarbon derivativeMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundP-cresolPhenolPhenoxy compoundPhenylsulfateSulfate-esterSulfuric acid esterSulfuric acid monoesterToluenelogp-0.66logs-1.78solubility3.35e+00 g/llogp2.05pka_strongest_acidic-2.2pka_strongest_basic-4.4iupac(2-hydroxy-5-methylphenyl)oxidanesulfonic acidaverage_mass204.2mono_mass204.009244532smilesCC1=CC(OS(O)(=O)=O)=C(O)C=C1formulaC7H8O5SinchiInChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)inchikeyCMEBXVIUEVCAFK-UHFFFAOYSA-Npolar_surface_area83.83refractivity45.05polarizability17.87rotatable_bond_count2acceptor_count4donor_count2physiological_charge-1formal_charge0Specdb::CMs166786Specdb::MsMs1221703Specdb::MsMs1221704Specdb::MsMs1221705Specdb::MsMs1337362Specdb::MsMs1337363Specdb::MsMs1337364Specdb::MsMs2298127Specdb::MsMs2298128Specdb::MsMs2298129Specdb::MsMs2637172Specdb::MsMs2637173Specdb::MsMs2637174Specdb::NmrOneD73732Specdb::NmrOneD73733Specdb::NmrOneD73734Specdb::NmrOneD73735Specdb::NmrOneD73736Specdb::NmrOneD73737Specdb::NmrOneD73738Specdb::NmrOneD73739Specdb::NmrOneD73740Specdb::NmrOneD73741Specdb::NmrOneD73742Specdb::NmrOneD73743Specdb::NmrOneD73744Specdb::NmrOneD73745Specdb::NmrOneD73746Specdb::NmrOneD73747Specdb::NmrOneD73748Specdb::NmrOneD73749Specdb::NmrOneD73750Specdb::NmrOneD73751