1.0 2019-10-15 20:15:52 UTC 2019-10-15 20:15:52 UTC FDB093612 3-Methylgallic acid 5-sulfate C8H10O8S 266.22 266.009638456 4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid 4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid COC1C=C(C=C(OS(O)(=O)=O)C1O)C(O)=O InChI=1S/C8H10O8S/c1-15-5-2-4(8(10)11)3-6(7(5)9)16-17(12,13)14/h2-3,5,7,9H,1H3,(H,10,11)(H,12,13,14) JIMIRVGENXXZSQ-UHFFFAOYSA-N belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Sulfuric acid monoesters Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters Aliphatic homomonocyclic compounds Carbonyl compounds Carboxylic acids Dialkyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkyl ether Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Sulfate-ester Sulfuric acid monoester logp -1.50 ALOGPS logs -1.44 ALOGPS solubility 9.66e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 4-hydroxy-3-methoxy-5-(sulfooxy)cyclohexa-1,5-diene-1-carboxylic acid ChemAxon average_mass 266.22 ChemAxon mono_mass 266.009638456 ChemAxon smiles COC1C=C(C=C(OS(O)(=O)=O)C1O)C(O)=O ChemAxon formula C8H10O8S ChemAxon inchi InChI=1S/C8H10O8S/c1-15-5-2-4(8(10)11)3-6(7(5)9)16-17(12,13)14/h2-3,5,7,9H,1H3,(H,10,11)(H,12,13,14) ChemAxon inchikey JIMIRVGENXXZSQ-UHFFFAOYSA-N ChemAxon polar_surface_area 130.36 ChemAxon refractivity 55.2 ChemAxon polarizability 22.39 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 154203 Specdb::MsMs 3036740 Specdb::MsMs 3036741 Specdb::MsMs 3036742 Specdb::MsMs 3106277 Specdb::MsMs 3106278 Specdb::MsMs 3106279 Specdb::NmrOneD 73472 Specdb::NmrOneD 73473 Specdb::NmrOneD 73474 Specdb::NmrOneD 73475 Specdb::NmrOneD 73476 Specdb::NmrOneD 73477 Specdb::NmrOneD 73478 Specdb::NmrOneD 73479 Specdb::NmrOneD 73480 Specdb::NmrOneD 73481 Specdb::NmrOneD 73482 Specdb::NmrOneD 73483 Specdb::NmrOneD 73484 Specdb::NmrOneD 73485 Specdb::NmrOneD 73486 Specdb::NmrOneD 73487 Specdb::NmrOneD 73488 Specdb::NmrOneD 73489 Specdb::NmrOneD 73490 Specdb::NmrOneD 73491 FOBI:08693