1.0 2019-10-16 14:43:52 UTC 2019-10-16 14:43:52 UTC FDB093770 Urolithin c 3-sulfate C13H8O8S 324.26 323.993988392 {8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid {8,9-dihydroxy-6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid OC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C1 InChI=1S/C13H8O8S/c14-10-4-8-7-2-1-6(21-22(17,18)19)3-12(7)20-13(16)9(8)5-11(10)15/h1-5,14-15H,(H,17,18,19) AIWPERSXONUOOZ-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans Arylsulfates Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Coumarin Heteroaromatic compound Hydrocarbon derivative Isocoumarin Lactone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.23 ALOGPS logs -2.81 ALOGPS solubility 5.01e-01 g/l ALOGPS logp 1.54 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic -6.4 ChemAxon iupac {8,9-dihydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid ChemAxon average_mass 324.26 ChemAxon mono_mass 323.993988392 ChemAxon smiles OC1=C(O)C=C2C(=C1)C(=O)OC1=C2C=CC(OS(O)(=O)=O)=C1 ChemAxon formula C13H8O8S ChemAxon inchi InChI=1S/C13H8O8S/c14-10-4-8-7-2-1-6(21-22(17,18)19)3-12(7)20-13(16)9(8)5-11(10)15/h1-5,14-15H,(H,17,18,19) ChemAxon inchikey AIWPERSXONUOOZ-UHFFFAOYSA-N ChemAxon polar_surface_area 130.36 ChemAxon refractivity 72.87 ChemAxon polarizability 28.61 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 163737 Specdb::MsMs 2473781 Specdb::MsMs 2473782 Specdb::MsMs 2473783 Specdb::MsMs 2491370 Specdb::MsMs 2491371 Specdb::MsMs 2491372 FOBI:030578