1.02016-01-06 21:21:34 UTC2018-01-25 19:56:16 UTCFDB0313181-Methyl-pyrogallol-3-O-sulphate 1-methyl-pyrogallol-3-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). C7H8O6S220.2220.004159152(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acidCOC1=CC=CC(OS(O)(=O)=O)=C1OInChI=1S/C7H8O6S/c1-12-5-3-2-4-6(7(5)8)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)NTXOJWKIHIOUQN-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-4-unsubstituted benzenoidsAlkyl aryl ethersAnisolesHydrocarbon derivativesMethoxybenzenesMethoxyphenolsOrganic oxidesPhenoxy compoundsSulfuric acid monoesters1-hydroxy-4-unsubstituted benzenoidAlkyl aryl etherAnisoleAromatic homomonocyclic compoundBenzenoidEtherHydrocarbon derivativeMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolPhenol etherPhenoxy compoundPhenylsulfateSulfate-esterSulfuric acid esterSulfuric acid monoesterlogp-0.61logs-1.68solubility4.58e+00 g/llogp1.38pka_strongest_acidic-2.4pka_strongest_basic-3.5iupac(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acidaverage_mass220.2mono_mass220.004159152smilesCOC1=CC=CC(OS(O)(=O)=O)=C1OformulaC7H8O6SinchiInChI=1S/C7H8O6S/c1-12-5-3-2-4-6(7(5)8)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)inchikeyNTXOJWKIHIOUQN-UHFFFAOYSA-Npolar_surface_area93.06refractivity46.47polarizability18.76rotatable_bond_count3acceptor_count5donor_count2physiological_charge-1formal_charge0Specdb::CMs154219Specdb::NmrOneD76532Specdb::NmrOneD76533Specdb::NmrOneD76534Specdb::NmrOneD76535Specdb::NmrOneD76536Specdb::NmrOneD76537Specdb::NmrOneD76538Specdb::NmrOneD76539Specdb::NmrOneD76540Specdb::NmrOneD76541Specdb::NmrOneD76542Specdb::NmrOneD76543Specdb::NmrOneD76544Specdb::NmrOneD76545Specdb::NmrOneD76546Specdb::NmrOneD76547Specdb::NmrOneD76548Specdb::NmrOneD76549Specdb::NmrOneD76550Specdb::NmrOneD76551Specdb::MsMs1317304Specdb::MsMs1317305Specdb::MsMs1317306Specdb::MsMs1431760Specdb::MsMs1431761Specdb::MsMs1431762Specdb::MsMs2787151Specdb::MsMs2787152Specdb::MsMs2787153Specdb::MsMs2919179Specdb::MsMs2919180Specdb::MsMs2919181