1.0 2016-01-06 21:12:49 UTC 2025-11-19 03:03:35 UTC FDB031316 4-Methyl-catechol-1-O-sulphate 4-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). C7H8O5S 204.2 204.009244532 (2-hydroxy-4-methylphenyl)oxidanesulfonic acid (2-hydroxy-4-methylphenyl)oxidanesulfonic acid CC1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=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. Phenylsulfates Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Meta cresols Organic oxides Organooxygen compounds Phenoxy compounds Sulfuric acid monoesters Toluenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative M-cresol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Toluene logp -0.65 ALOGPS logs -1.78 ALOGPS solubility 3.41e+00 g/l ALOGPS logp 2.05 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2-hydroxy-4-methylphenyl)oxidanesulfonic acid ChemAxon average_mass 204.2 ChemAxon mono_mass 204.009244532 ChemAxon smiles CC1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C7H8O5S ChemAxon inchi InChI=1S/C7H8O5S/c1-5-2-3-7(6(8)4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11) ChemAxon inchikey NCOMUGOPQPRVSE-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 45.05 ChemAxon polarizability 18 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 150374 Specdb::MsMs 1263274 Specdb::MsMs 1263275 Specdb::MsMs 1263276 Specdb::MsMs 1378363 Specdb::MsMs 1378364 Specdb::MsMs 1378365 Specdb::MsMs 2415007 Specdb::MsMs 2415008 Specdb::MsMs 2415009 Specdb::MsMs 2547234 Specdb::MsMs 2547235 Specdb::MsMs 2547236 Specdb::NmrOneD 73692 Specdb::NmrOneD 73693 Specdb::NmrOneD 73694 Specdb::NmrOneD 73695 Specdb::NmrOneD 73696 Specdb::NmrOneD 73697 Specdb::NmrOneD 73698 Specdb::NmrOneD 73699 Specdb::NmrOneD 73700 Specdb::NmrOneD 73701 Specdb::NmrOneD 73702 Specdb::NmrOneD 73703 Specdb::NmrOneD 73704 Specdb::NmrOneD 73705 Specdb::NmrOneD 73706 Specdb::NmrOneD 73707 Specdb::NmrOneD 73708 Specdb::NmrOneD 73709 Specdb::NmrOneD 73710 Specdb::NmrOneD 73711