1.0 2020-03-10 17:02:18 UTC 2020-04-22 18:56:29 UTC BMDB0096167 BMDB96167 3-hydroxybenzoic acid-3-O-sulphate 3-Hydroxybenzoate-3-O-sulfate 3-Hydroxybenzoate-3-O-sulphate 3-Hydroxybenzoic acid-3-O-sulfuric acid 3-Hydroxybenzoic acid-3-O-sulphuric acid 3-(Sulfooxy)benzoate 3-(Sulphooxy)benzoate 3-(Sulphooxy)benzoic acid C7H6O6S 218.184 217.988508614 3-(sulfooxy)benzoic acid 3-(sulfooxy)benzoic acid OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1 InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) MZYPOJMKJHCOQG-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. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Phenoxy compounds Sulfuric acid monoesters Aromatic homomonocyclic compound Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds logp -0.85 ALOGPS logs -1.81 ALOGPS logp 0.85 ChemAxon pka_strongest_acidic -2.6 ChemAxon iupac 3-(sulfooxy)benzoic acid ChemAxon average_mass 218.184 ChemAxon mono_mass 217.988508614 ChemAxon smiles OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1 ChemAxon formula C7H6O6S ChemAxon inchi InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) ChemAxon inchikey MZYPOJMKJHCOQG-UHFFFAOYSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 45.29 ChemAxon polarizability 18.16 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 36280 Specdb::CMs 47964 Specdb::CMs 163303 Specdb::MsMs 911425 Specdb::MsMs 911426 Specdb::MsMs 911427 Specdb::MsMs 958735 Specdb::MsMs 958736 Specdb::MsMs 958737 Specdb::MsMs 2259152 Specdb::MsMs 2259430 Specdb::MsMs 3224083 Specdb::MsMs 3224084 Specdb::MsMs 3224085 Specdb::MsMs 3224086 Specdb::MsMs 3224087 Specdb::MsMs 3224088 Specdb::NmrOneD 54222 Specdb::NmrOneD 54223 Specdb::NmrOneD 54224 Specdb::NmrOneD 54225 Specdb::NmrOneD 54226 Specdb::NmrOneD 54227 Specdb::NmrOneD 54228 Specdb::NmrOneD 54229 Specdb::NmrOneD 54230 Specdb::NmrOneD 54231 Specdb::NmrOneD 54232 Specdb::NmrOneD 54233 Specdb::NmrOneD 54234 Specdb::NmrOneD 54235 Specdb::NmrOneD 54236 Specdb::NmrOneD 54237 Specdb::NmrOneD 54238 Specdb::NmrOneD 54239 Specdb::NmrOneD 54240 Specdb::NmrOneD 54241 FDB093611 21126437 88717