1.0 2016-01-06 20:32:39 UTC 2025-11-19 03:03:35 UTC FDB031314 4-O-Methylgallic acid 3-O-sulphate 4-o-methylgallic acid 3-o-sulphate belongs to gallic acid and derivatives class of compounds. Those are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. 4-o-methylgallic acid 3-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). C8H8O8S 264.2 263.993988392 3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid 3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid COC1=C(OS(O)(=O)=O)C=C(C=C1O)C(O)=O InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14) LMJIEJLSDJBABY-UHFFFAOYSA-N belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Gallic acid and derivatives Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides P-methoxybenzoic acids and derivatives Phenoxy compounds Phenylsulfates Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic homomonocyclic compound Arylsulfate Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Ether Gallic acid or derivatives Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound P-methoxybenzoic acid or derivatives Phenol Phenol ether Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.53 ALOGPS logs -1.82 ALOGPS solubility 4.01e+00 g/l ALOGPS logp 0.39 ChemAxon pka_strongest_acidic -2.7 ChemAxon pka_strongest_basic -5 ChemAxon iupac 3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid ChemAxon average_mass 264.2 ChemAxon mono_mass 263.993988392 ChemAxon smiles COC1=C(OS(O)(=O)=O)C=C(C=C1O)C(O)=O ChemAxon formula C8H8O8S ChemAxon inchi InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14) ChemAxon inchikey LMJIEJLSDJBABY-UHFFFAOYSA-N ChemAxon polar_surface_area 130.36 ChemAxon refractivity 53.73 ChemAxon polarizability 21.9 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 155659 Specdb::MsMs 1276495 Specdb::MsMs 1276496 Specdb::MsMs 1276497 Specdb::MsMs 1391425 Specdb::MsMs 1391426 Specdb::MsMs 1391427 Specdb::MsMs 2451481 Specdb::MsMs 2451482 Specdb::MsMs 2451483 Specdb::MsMs 2487942 Specdb::MsMs 2487943 Specdb::MsMs 2487944 Specdb::NmrOneD 73772 Specdb::NmrOneD 73773 Specdb::NmrOneD 73774 Specdb::NmrOneD 73775 Specdb::NmrOneD 73776 Specdb::NmrOneD 73777 Specdb::NmrOneD 73778 Specdb::NmrOneD 73779 Specdb::NmrOneD 73780 Specdb::NmrOneD 73781 Specdb::NmrOneD 73782 Specdb::NmrOneD 73783 Specdb::NmrOneD 73784 Specdb::NmrOneD 73785 Specdb::NmrOneD 73786 Specdb::NmrOneD 73787 Specdb::NmrOneD 73788 Specdb::NmrOneD 73789 Specdb::NmrOneD 73790 Specdb::NmrOneD 73791