1.0 2019-10-16 14:26:59 UTC 2019-10-16 14:26:59 UTC FDB093711 Gallic acid 3-sulfate C7H6O8S 250.18 249.978338327 3,4-dihydroxy-5-(sulfooxy)benzoic acid 3,4-dihydroxy-5-(sulfooxy)benzoic acid OC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1 InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14) GDGXJKFVYIFICY-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 Benzoic acids Benzoyl derivatives Carboxylic acids Catechols Hydrocarbon derivatives Organic oxides Organooxygen compounds Phenoxy compounds Phenylsulfates Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Arylsulfate Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Catechol Gallic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.50 ALOGPS logs -1.83 ALOGPS solubility 3.72e+00 g/l ALOGPS logp 0.89 ChemAxon pka_strongest_acidic -2.8 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 3,4-dihydroxy-5-(sulfooxy)benzoic acid ChemAxon average_mass 250.18 ChemAxon mono_mass 249.978338327 ChemAxon smiles OC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1 ChemAxon formula C7H6O8S ChemAxon inchi InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14) ChemAxon inchikey GDGXJKFVYIFICY-UHFFFAOYSA-N ChemAxon polar_surface_area 141.36 ChemAxon refractivity 49.25 ChemAxon polarizability 19.92 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 170505 Specdb::MsMs 2664364 Specdb::MsMs 2664365 Specdb::MsMs 2664366 Specdb::MsMs 3017496 Specdb::MsMs 3017497 Specdb::MsMs 3017498 Specdb::NmrOneD 75032 Specdb::NmrOneD 75033 Specdb::NmrOneD 75034 Specdb::NmrOneD 75035 Specdb::NmrOneD 75036 Specdb::NmrOneD 75037 Specdb::NmrOneD 75038 Specdb::NmrOneD 75039 Specdb::NmrOneD 75040 Specdb::NmrOneD 75041 Specdb::NmrOneD 75042 Specdb::NmrOneD 75043 Specdb::NmrOneD 75044 Specdb::NmrOneD 75045 Specdb::NmrOneD 75046 Specdb::NmrOneD 75047 Specdb::NmrOneD 75048 Specdb::NmrOneD 75049 Specdb::NmrOneD 75050 Specdb::NmrOneD 75051 FOBI:030355