1.0 2016-10-03 18:23:35 UTC 2020-05-11 20:49:36 UTC BMDB0011725 BMDB11725 5-Sulfosalicylic acid Sulfosalicylic acid Sulfosalicylate Sulphosalicylate Sulphosalicylic acid 5-Sulfosalicylate 5-Sulphosalicylate 5-Sulphosalicylic acid 2-HydroxysulfO-benzoate 2-HydroxysulfO-benzoic acid 5-SulfO-salicylic acid Salicylsulfonic acid 3-Carboxy-4-hydroxybenzenesulfonate Sulfosalicylic acid, beryllium salt (1:1) Sulfosalicylic acid, beryllium salt (2:1) Cesium 5-sulfosalicylate Phlogosam Phlogosol 2-Hydroxy-5-sulfobenzoic acid 3-Carboxy-4-hydroxybenzenesulfonic acid 2-Hydroxybenzoic-5-sulfonic acid C7H6O6S 218.184 217.988508614 2-hydroxy-5-sulfobenzoic acid sulfosalicylic acid 97-05-2 OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13) YCPXWRQRBFJBPZ-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group. Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonic acids and derivatives 3-sulfobenzoic acids 1-hydroxy-2-unsubstituted benzenoids 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Organosulfonic acids Salicylic acids Sulfonyls Sulfosalicylic acids and derivatives Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-sulfo,2-unsubstituted aromatic compound 3-sulfobenzoic acid Aromatic homomonocyclic compound Arylsulfonic acid or derivatives Benzenesulfonyl group Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxybenzoic acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organooxygen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Phenol Salicylic acid Salicylic acid or derivatives Sulfonyl Sulfosalicylic acid or derivatives Vinylogous acid Aromatic homomonocyclic compounds arenesulfonic acid benzoic acids phenols Solid logp -0.90 ALOGPS logs -1.41 ALOGPS logp 1.16 ChemAxon pka_strongest_acidic -2.8 ChemAxon pka_strongest_basic -6.4 ChemAxon iupac 2-hydroxy-5-sulfobenzoic acid ChemAxon average_mass 218.184 ChemAxon mono_mass 217.988508614 ChemAxon smiles OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O ChemAxon formula C7H6O6S ChemAxon inchi InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13) ChemAxon inchikey YCPXWRQRBFJBPZ-UHFFFAOYSA-N ChemAxon polar_surface_area 111.9 ChemAxon refractivity 45.92 ChemAxon polarizability 18.41 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 3 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 11134 Specdb::CMs 39778 Specdb::CMs 162664 Specdb::MsMs 290551 Specdb::MsMs 290552 Specdb::MsMs 290553 Specdb::MsMs 330253 Specdb::MsMs 330254 Specdb::MsMs 330255 Specdb::MsMs 2244416 Specdb::MsMs 2245676 Specdb::MsMs 2246518 Specdb::MsMs 2248622 Specdb::MsMs 2249746 Specdb::MsMs 2250688 Specdb::MsMs 2251724 Specdb::MsMs 2716270 Specdb::MsMs 2716271 Specdb::MsMs 2716272 Specdb::MsMs 2962230 Specdb::MsMs 2962231 Specdb::MsMs 2962232 Specdb::NmrOneD 94192 Specdb::NmrOneD 94193 Specdb::NmrOneD 94194 Specdb::NmrOneD 94195 Specdb::NmrOneD 94196 Specdb::NmrOneD 94197 Specdb::NmrOneD 94198 Specdb::NmrOneD 94199 Specdb::NmrOneD 94200 Specdb::NmrOneD 94201 Specdb::NmrOneD 94202 Specdb::NmrOneD 94203 Specdb::NmrOneD 94204 Specdb::NmrOneD 94205 Specdb::NmrOneD 94206 Specdb::NmrOneD 94207 Specdb::NmrOneD 94208 Specdb::NmrOneD 94209 Specdb::NmrOneD 94210 Specdb::NmrOneD 94211 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB028407 7046 7322 C16199 68555 5-Sulfosalicylic_acid