1.0 2016-09-30 23:07:26 UTC 2020-04-22 15:13:10 UTC BMDB0004045 BMDB04045 3-Sulfopyruvic acid 2-Carboxy-2-oxoethanesulfonic acid 3-Sulfopyruvate beta-Sulfopyruvic acid SULFopyruvATE 2-Carboxy-2-oxoethanesulfonate 2-Carboxy-2-oxoethanesulphonate 2-Carboxy-2-oxoethanesulphonic acid 3-Sulphopyruvate 3-Sulphopyruvic acid b-Sulfopyruvate b-Sulfopyruvic acid b-Sulphopyruvate b-Sulphopyruvic acid beta-Sulfopyruvate beta-Sulphopyruvate beta-Sulphopyruvic acid Β-sulfopyruvate Β-sulfopyruvic acid Β-sulphopyruvate Β-sulphopyruvic acid Sulfopyruvic acid Sulphopyruvate Sulphopyruvic acid 2-oxo-3-SulfO-propanoate 2-oxo-3-SulfO-propanoic acid 2-oxo-3-Sulfopropanoate 2-oxo-3-Sulfopropanoic acid 3-Sulfonatopyruvate C3H4O6S 168.125 167.97285855 2-oxo-3-sulfopropanoic acid sulfopyruvate 98022-26-5 OC(=O)C(=O)CS(O)(=O)=O InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9) BUTHMSUEBYPMKJ-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Organic compounds Organic acids and derivatives Keto acids and derivatives Alpha-keto acids and derivatives Alpha-keto acids and derivatives Alkanesulfonic acids Alpha-hydroxy ketones Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organosulfonic acids Sulfonyls Aliphatic acyclic compound Alkanesulfonic acid Alpha-hydroxy ketone Alpha-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organooxygen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Sulfonyl Aliphatic acyclic compounds carboxyalkanesulfonic acid Solid logp -1.701 logp -1.54 ALOGPS logs -1.11 ALOGPS logp -0.74 ChemAxon pka_strongest_acidic -1.8 ChemAxon iupac 2-oxo-3-sulfopropanoic acid ChemAxon average_mass 168.125 ChemAxon mono_mass 167.97285855 ChemAxon smiles OC(=O)C(=O)CS(O)(=O)=O ChemAxon formula C3H4O6S ChemAxon inchi InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9) ChemAxon inchikey BUTHMSUEBYPMKJ-UHFFFAOYSA-N ChemAxon polar_surface_area 108.74 ChemAxon refractivity 28.33 ChemAxon polarizability 12.46 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2094 Specdb::MsIr 2095 Specdb::MsIr 2096 Specdb::CMs 12870 Specdb::CMs 38694 Specdb::CMs 170881 Specdb::MsMs 26060 Specdb::MsMs 26061 Specdb::MsMs 26062 Specdb::MsMs 32618 Specdb::MsMs 32619 Specdb::MsMs 32620 Specdb::MsMs 2310596 Specdb::MsMs 2310597 Specdb::MsMs 2310598 Specdb::MsMs 2651261 Specdb::MsMs 2651262 Specdb::MsMs 2651263 Specdb::NmrOneD 41342 Specdb::NmrOneD 41343 Specdb::NmrOneD 41344 Specdb::NmrOneD 41345 Specdb::NmrOneD 41346 Specdb::NmrOneD 41347 Specdb::NmrOneD 41348 Specdb::NmrOneD 41349 Specdb::NmrOneD 41350 Specdb::NmrOneD 41351 Specdb::NmrOneD 41352 Specdb::NmrOneD 41353 Specdb::NmrOneD 41354 Specdb::NmrOneD 41355 Specdb::NmrOneD 41356 Specdb::NmrOneD 41357 Specdb::NmrOneD 41358 Specdb::NmrOneD 41359 Specdb::NmrOneD 41360 Specdb::NmrOneD 41361 389590 FDB030464 DB02156 440717 C05528 16894 C00000764