1.02016-01-06 21:12:49 UTC2018-01-25 19:56:15 UTCFDB0313164-Methyl-catechol-1-O-sulphate4-methyl-catechol-1-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-1-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). C7H8O5S204.2204.009244532(2-hydroxy-4-methylphenyl)oxidanesulfonic acid(2-hydroxy-4-methylphenyl)oxidanesulfonic acidCC1=CC(O)=C(OS(O)(=O)=O)C=C1InChI=1S/C7H8O5S/c1-5-2-3-7(6(8)4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)NCOMUGOPQPRVSE-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 benzenoids1-hydroxy-4-unsubstituted benzenoidsHydrocarbon derivativesMeta cresolsOrganic oxidesOrganooxygen compoundsPhenoxy compoundsSulfuric acid monoestersToluenes1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAromatic homomonocyclic compoundBenzenoidHydrocarbon derivativeM-cresolMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolPhenoxy compoundPhenylsulfateSulfate-esterSulfuric acid esterSulfuric acid monoesterToluenelogp-0.65logs-1.78solubility3.41e+00 g/llogp2.05pka_strongest_acidic-2.2pka_strongest_basic-4.4iupac(2-hydroxy-4-methylphenyl)oxidanesulfonic acidaverage_mass204.2mono_mass204.009244532smilesCC1=CC(O)=C(OS(O)(=O)=O)C=C1formulaC7H8O5SinchiInChI=1S/C7H8O5S/c1-5-2-3-7(6(8)4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)inchikeyNCOMUGOPQPRVSE-UHFFFAOYSA-Npolar_surface_area83.83refractivity45.05polarizability18rotatable_bond_count2acceptor_count4donor_count2physiological_charge-1formal_charge0Specdb::CMs150374Specdb::MsMs1263274Specdb::MsMs1263275Specdb::MsMs1263276Specdb::MsMs1378363Specdb::MsMs1378364Specdb::MsMs1378365Specdb::MsMs2415007Specdb::MsMs2415008Specdb::MsMs2415009Specdb::MsMs2547234Specdb::MsMs2547235Specdb::MsMs2547236Specdb::NmrOneD73692Specdb::NmrOneD73693Specdb::NmrOneD73694Specdb::NmrOneD73695Specdb::NmrOneD73696Specdb::NmrOneD73697Specdb::NmrOneD73698Specdb::NmrOneD73699Specdb::NmrOneD73700Specdb::NmrOneD73701Specdb::NmrOneD73702Specdb::NmrOneD73703Specdb::NmrOneD73704Specdb::NmrOneD73705Specdb::NmrOneD73706Specdb::NmrOneD73707Specdb::NmrOneD73708Specdb::NmrOneD73709Specdb::NmrOneD73710Specdb::NmrOneD73711