1.0 2020-04-06 11:14:31 UTC 2025-11-19 03:10:40 UTC FDB111721 Methylgallic acid-O-sulphate C8H8O8S 264.209 263.993987922 (3,4,5-trihydroxy-2-methylbenzoyloxy)sulfonic acid 3,4,5-trihydroxy-2-methylbenzoyloxysulfonic acid CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15) XRHMVNYIWRBFDB-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 Benzoyl derivatives Carboxylic acid salts Hydrocarbon derivatives Meta cresols Monocarboxylic acids and derivatives Organic oxides Organic salts Ortho cresols Para cresols Polyols Pyrogallols and derivatives Sulfuric acid monoesters Toluenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenetriol Benzoyl Carboxylic acid derivative Carboxylic acid salt Gallic acid or derivatives Hydrocarbon derivative M-cresol Monocarboxylic acid or derivatives O-cresol Organic oxide Organic oxygen compound Organic salt Organic sulfuric acid or derivatives Organooxygen compound P-cresol Phenol Polyol Pyrogallol derivative Sulfuric acid ester Sulfuric acid monoester Toluene logp -0.33 ALOGPS logs -1.83 ALOGPS solubility 3.92e+00 g/l ALOGPS logp 0.96 ChemAxon pka_strongest_acidic -2.6 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (3,4,5-trihydroxy-2-methylbenzoyloxy)sulfonic acid ChemAxon average_mass 264.209 ChemAxon mono_mass 263.993987922 ChemAxon smiles CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O ChemAxon formula C8H8O8S ChemAxon inchi InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15) ChemAxon inchikey XRHMVNYIWRBFDB-UHFFFAOYSA-N ChemAxon polar_surface_area 141.36 ChemAxon refractivity 54.58 ChemAxon polarizability 21.65 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36362 Specdb::CMs 47995 Specdb::CMs 133781 Specdb::CMs 141515 Specdb::NmrOneD 55442 Specdb::NmrOneD 55443 Specdb::NmrOneD 55444 Specdb::NmrOneD 55445 Specdb::NmrOneD 55446 Specdb::NmrOneD 55447 Specdb::NmrOneD 55448 Specdb::NmrOneD 55449 Specdb::NmrOneD 55450 Specdb::NmrOneD 55451 Specdb::NmrOneD 55452 Specdb::NmrOneD 55453 Specdb::NmrOneD 55454 Specdb::NmrOneD 55455 Specdb::NmrOneD 55456 Specdb::NmrOneD 55457 Specdb::NmrOneD 55458 Specdb::NmrOneD 55459 Specdb::NmrOneD 55460 Specdb::NmrOneD 55461 Specdb::MsMs 912232 Specdb::MsMs 912233 Specdb::MsMs 912234 Specdb::MsMs 959725 Specdb::MsMs 959726 Specdb::MsMs 959727 Specdb::MsMs 3224212 Specdb::MsMs 3224213 Specdb::MsMs 3224214 Specdb::MsMs 3224215 Specdb::MsMs 3224216 Specdb::MsMs 3224217 HMDB0060005 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823