1.0 2020-03-10 17:02:53 UTC 2020-04-22 18:56:42 UTC BMDB0096203 BMDB96203 Pyrogallol-1-O-sulphate Pyrogallol-1-O-sulfate Pyrogallol-1-O-sulfuric acid Pyrogallol-1-O-sulphuric acid (2,3-Dihydroxyphenyl)oxidanesulfonate (2,3-Dihydroxyphenyl)oxidanesulphonate (2,3-Dihydroxyphenyl)oxidanesulphonic acid C6H6O6S 206.173 205.988508614 (2,3-dihydroxyphenyl)oxidanesulfonic acid (2,3-dihydroxyphenyl)oxidanesulfonic acid OC1=C(O)C(OS(O)(=O)=O)=CC=C1 InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) NGVLEQPKHLWZLN-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. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Catechols Hydrocarbon derivatives Organic oxides Organooxygen compounds Phenoxy compounds Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Catechol Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds logp -0.69 ALOGPS logs -1.33 ALOGPS logp 1.24 ChemAxon pka_strongest_acidic -2.6 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac (2,3-dihydroxyphenyl)oxidanesulfonic acid ChemAxon average_mass 206.173 ChemAxon mono_mass 205.988508614 ChemAxon smiles OC1=C(O)C(OS(O)(=O)=O)=CC=C1 ChemAxon formula C6H6O6S ChemAxon inchi InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11) ChemAxon inchikey NGVLEQPKHLWZLN-UHFFFAOYSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 41.99 ChemAxon polarizability 16.86 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 34757 Specdb::CMs 48004 Specdb::CMs 174349 Specdb::MsIr 9837 Specdb::MsIr 9838 Specdb::MsIr 9839 Specdb::NmrOneD 55542 Specdb::NmrOneD 55543 Specdb::NmrOneD 55544 Specdb::NmrOneD 55545 Specdb::NmrOneD 55546 Specdb::NmrOneD 55547 Specdb::NmrOneD 55548 Specdb::NmrOneD 55549 Specdb::NmrOneD 55550 Specdb::NmrOneD 55551 Specdb::NmrOneD 55552 Specdb::NmrOneD 55553 Specdb::NmrOneD 55554 Specdb::NmrOneD 55555 Specdb::NmrOneD 55556 Specdb::NmrOneD 55557 Specdb::NmrOneD 55558 Specdb::NmrOneD 55559 Specdb::NmrOneD 55560 Specdb::NmrOneD 55561 Specdb::MsMs 896293 Specdb::MsMs 896294 Specdb::MsMs 896295 Specdb::MsMs 940033 Specdb::MsMs 940034 Specdb::MsMs 940035 Specdb::MsMs 3224272 Specdb::MsMs 3224273 Specdb::MsMs 3224274 Specdb::MsMs 3224275 Specdb::MsMs 3224276 Specdb::MsMs 3224277 FDB093749 54110629 89613