1.0 2010-04-08 22:14:59 UTC 2025-11-19 02:30:28 UTC FDB020367 (±)-Sulfobutanedioic acid Present in can-end cements C4H6O7S 198.151 197.983423236 2-sulfobutanedioic acid 2-sulfobutanedioic acid OC(=O)CC(C(O)=O)S(O)(=O)=O InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11) ULUAUXLGCMPNKK-UHFFFAOYSA-N belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Thia fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Alkanesulfonic acids Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organosulfonic acids Sulfonyls Aliphatic acyclic compound Alkanesulfonic acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organooxygen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Sulfonyl Thia fatty acid logp -1.14 ALOGPS logs -0.86 ALOGPS solubility 2.73e+01 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic -1.7 ChemAxon iupac 2-sulfobutanedioic acid ChemAxon average_mass 198.151 ChemAxon mono_mass 197.983423236 ChemAxon smiles OC(=O)CC(C(O)=O)S(O)(=O)=O ChemAxon formula C4H6O7S ChemAxon inchi InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11) ChemAxon inchikey ULUAUXLGCMPNKK-UHFFFAOYSA-N ChemAxon polar_surface_area 128.97 ChemAxon refractivity 33.52 ChemAxon polarizability 15.06 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22135 Specdb::CMs 46845 Specdb::CMs 148364 Specdb::MsIr 9026 Specdb::MsIr 9027 Specdb::MsIr 9028 Specdb::MsMs 75012 Specdb::MsMs 75013 Specdb::MsMs 75014 Specdb::MsMs 134556 Specdb::MsMs 134557 Specdb::MsMs 134558 Specdb::MsMs 2720865 Specdb::MsMs 2720866 Specdb::MsMs 2720867 Specdb::MsMs 2958432 Specdb::MsMs 2958433 Specdb::MsMs 2958434 Specdb::NmrOneD 42122 Specdb::NmrOneD 42123 Specdb::NmrOneD 42124 Specdb::NmrOneD 42125 Specdb::NmrOneD 42126 Specdb::NmrOneD 42127 Specdb::NmrOneD 42128 Specdb::NmrOneD 42129 Specdb::NmrOneD 42130 Specdb::NmrOneD 42131 Specdb::NmrOneD 42132 Specdb::NmrOneD 42133 Specdb::NmrOneD 42134 Specdb::NmrOneD 42135 Specdb::NmrOneD 42136 Specdb::NmrOneD 42137 Specdb::NmrOneD 42138 Specdb::NmrOneD 42139 Specdb::NmrOneD 42140 Specdb::NmrOneD 42141 HMDB40585 #<Reference:0x000055ce302fd150>