1.0 2016-01-06 21:32:23 UTC 2025-11-19 03:03:36 UTC FDB031321 Protocatechuic acid 4-O-sulphate Protocatechuic acid 4-o-sulphate, also known as 3-hsob, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Protocatechuic acid 4-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). C7H6O7S 234.18 233.983423707 3-hydroxy-4-(sulfooxy)benzoic acid 3-hydroxy-4-(sulfooxy)benzoic acid OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13) NGQYUDIZIPNWJV-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 Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Hydroxybenzoic acid derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Phenoxy compounds Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxybenzoic acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.74 ALOGPS logs -1.89 ALOGPS solubility 3.04e+00 g/l ALOGPS logp 1.2 ChemAxon pka_strongest_acidic -2.7 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 3-hydroxy-4-(sulfooxy)benzoic acid ChemAxon average_mass 234.18 ChemAxon mono_mass 233.983423707 ChemAxon smiles OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C7H6O7S ChemAxon inchi InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13) ChemAxon inchikey NGQYUDIZIPNWJV-UHFFFAOYSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 47.27 ChemAxon polarizability 19.1 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5919 Specdb::CMs 148611 Specdb::MsMs 241144 Specdb::MsMs 241145 Specdb::MsMs 241146 Specdb::MsMs 243199 Specdb::MsMs 243200 Specdb::MsMs 243201 Specdb::MsMs 2284642 Specdb::MsMs 2284643 Specdb::MsMs 2284644 Specdb::MsMs 3080448 Specdb::MsMs 3080449 Specdb::MsMs 3080450 Specdb::NmrOneD 73192 Specdb::NmrOneD 73193 Specdb::NmrOneD 73194 Specdb::NmrOneD 73195 Specdb::NmrOneD 73196 Specdb::NmrOneD 73197 Specdb::NmrOneD 73198 Specdb::NmrOneD 73199 Specdb::NmrOneD 73200 Specdb::NmrOneD 73201 Specdb::NmrOneD 73202 Specdb::NmrOneD 73203 Specdb::NmrOneD 73204 Specdb::NmrOneD 73205 Specdb::NmrOneD 73206 Specdb::NmrOneD 73207 Specdb::NmrOneD 73208 Specdb::NmrOneD 73209 Specdb::NmrOneD 73210 Specdb::NmrOneD 73211