1.0 2019-10-16 14:39:46 UTC 2025-11-19 03:06:46 UTC FDB093751 Pyrogallol 2-sulfate C6H6O6S 206.173 205.988508614 (2,6-dihydroxyphenyl)oxidanesulfonic acid (2,6-dihydroxyphenyl)oxidanesulfonic acid OC1=CC=CC(O)=C1OS(O)(=O)=O InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) XADBYTWTQXSBAF-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 Organic oxides Organic salts Organooxygen compounds Phenoxy compounds Resorcinols Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic salt Organooxygen compound Phenol Phenoxy compound Phenylsulfate Resorcinol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.66 ALOGPS logs -1.34 ALOGPS solubility 9.48e+00 g/l ALOGPS logp 1.89 ChemAxon pka_strongest_acidic -2.6 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2,6-dihydroxyphenyl)oxidanesulfonic acid ChemAxon average_mass 206.173 ChemAxon mono_mass 205.988508614 ChemAxon smiles OC1=CC=CC(O)=C1OS(O)(=O)=O ChemAxon formula C6H6O6S ChemAxon inchi InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) ChemAxon inchikey XADBYTWTQXSBAF-UHFFFAOYSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 41.99 ChemAxon polarizability 16.69 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5910 Specdb::CMs 48006 Specdb::CMs 167726 Specdb::MsIr 9840 Specdb::MsIr 9841 Specdb::MsIr 9842 Specdb::MsMs 241102 Specdb::MsMs 241103 Specdb::MsMs 241104 Specdb::MsMs 243157 Specdb::MsMs 243158 Specdb::MsMs 243159 Specdb::MsMs 3224284 Specdb::MsMs 3224285 Specdb::MsMs 3224286 Specdb::MsMs 3224287 Specdb::MsMs 3224288 Specdb::MsMs 3224289 Specdb::NmrOneD 55582 Specdb::NmrOneD 55583 Specdb::NmrOneD 55584 Specdb::NmrOneD 55585 Specdb::NmrOneD 55586 Specdb::NmrOneD 55587 Specdb::NmrOneD 55588 Specdb::NmrOneD 55589 Specdb::NmrOneD 55590 Specdb::NmrOneD 55591 Specdb::NmrOneD 55592 Specdb::NmrOneD 55593 Specdb::NmrOneD 55594 Specdb::NmrOneD 55595 Specdb::NmrOneD 55596 Specdb::NmrOneD 55597 Specdb::NmrOneD 55598 Specdb::NmrOneD 55599 Specdb::NmrOneD 55600 Specdb::NmrOneD 55601 HMDB0060018 FOBI:030436