1.0 2019-10-15 19:47:44 UTC 2019-10-15 19:47:45 UTC FDB093589 1-Methylpyrogallol 2-sulfate C7H8O6S 220.2 220.004159152 (2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid (2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid COC1=CC=CC(O)=C1OS(O)(=O)=O InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11) DIWVSUYQBQOOTK-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 Alkyl aryl ethers Anisoles Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Phenoxy compounds Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.62 ALOGPS logs -1.67 ALOGPS solubility 4.69e+00 g/l ALOGPS logp 1.38 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid ChemAxon average_mass 220.2 ChemAxon mono_mass 220.004159152 ChemAxon smiles COC1=CC=CC(O)=C1OS(O)(=O)=O ChemAxon formula C7H8O6S ChemAxon inchi InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11) ChemAxon inchikey DIWVSUYQBQOOTK-UHFFFAOYSA-N ChemAxon polar_surface_area 93.06 ChemAxon refractivity 46.47 ChemAxon polarizability 18.59 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 169784 Specdb::MsMs 2708315 Specdb::MsMs 2708316 Specdb::MsMs 2708317 Specdb::MsMs 3001210 Specdb::MsMs 3001211 Specdb::MsMs 3001212 Specdb::NmrOneD 76412 Specdb::NmrOneD 76413 Specdb::NmrOneD 76414 Specdb::NmrOneD 76415 Specdb::NmrOneD 76416 Specdb::NmrOneD 76417 Specdb::NmrOneD 76418 Specdb::NmrOneD 76419 Specdb::NmrOneD 76420 Specdb::NmrOneD 76421 Specdb::NmrOneD 76422 Specdb::NmrOneD 76423 Specdb::NmrOneD 76424 Specdb::NmrOneD 76425 Specdb::NmrOneD 76426 Specdb::NmrOneD 76427 Specdb::NmrOneD 76428 Specdb::NmrOneD 76429 Specdb::NmrOneD 76430 Specdb::NmrOneD 76431 FOBI:08698