1.0 2020-03-10 17:02:31 UTC 2020-04-22 18:56:33 UTC BMDB0096180 BMDB96180 4-hydroxybenzoic acid-4-O-sulphate 4-Hydroxybenzoate-4-O-sulfate 4-Hydroxybenzoate-4-O-sulphate 4-Hydroxybenzoic acid-4-O-sulfuric acid 4-Hydroxybenzoic acid-4-O-sulphuric acid 4-(Sulfooxy)benzoate 4-(Sulphooxy)benzoate 4-(Sulphooxy)benzoic acid 4-Hydroxybenzoate 4-O-sulfate 4-Hydroxybenzoate 4-O-sulphate 4-Hydroxybenzoic acid 4-O-sulfuric acid 4-Hydroxybenzoic acid 4-O-sulphuric acid C7H6O6S 218.184 217.988508614 4-(sulfooxy)benzoic acid 4-(sulfooxy)benzoic acid OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) RJTYSXVYCZAUHE-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 -0.91 ALOGPS logs -1.89 ALOGPS logp 0.85 ChemAxon pka_strongest_acidic -2.6 ChemAxon iupac 4-(sulfooxy)benzoic acid ChemAxon average_mass 218.184 ChemAxon mono_mass 217.988508614 ChemAxon smiles OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1 ChemAxon formula C7H6O6S ChemAxon inchi InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12) ChemAxon inchikey RJTYSXVYCZAUHE-UHFFFAOYSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 45.29 ChemAxon polarizability 18.27 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 36897 Specdb::CMs 47977 Specdb::CMs 137211 Specdb::CMs 144945 Specdb::NmrOneD 55082 Specdb::NmrOneD 55083 Specdb::NmrOneD 55084 Specdb::NmrOneD 55085 Specdb::NmrOneD 55086 Specdb::NmrOneD 55087 Specdb::NmrOneD 55088 Specdb::NmrOneD 55089 Specdb::NmrOneD 55090 Specdb::NmrOneD 55091 Specdb::NmrOneD 55092 Specdb::NmrOneD 55093 Specdb::NmrOneD 55094 Specdb::NmrOneD 55095 Specdb::NmrOneD 55096 Specdb::NmrOneD 55097 Specdb::NmrOneD 55098 Specdb::NmrOneD 55099 Specdb::NmrOneD 55100 Specdb::NmrOneD 55101 Specdb::MsMs 917845 Specdb::MsMs 917846 Specdb::MsMs 917847 Specdb::MsMs 966895 Specdb::MsMs 966896 Specdb::MsMs 966897 Specdb::MsMs 2229006 Specdb::MsMs 2230458 Specdb::MsMs 3224128 Specdb::MsMs 3224129 Specdb::MsMs 3224130 Specdb::MsMs 3224131 Specdb::MsMs 3224132 Specdb::MsMs 3224133 FDB031313 18690341 88700