1.0 2019-10-16 14:43:41 UTC 2019-10-16 14:43:41 UTC FDB093768 Urolithin b sulfate C13H8O6S 292.26 292.004159152 {6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid {6-oxobenzo[c]chromen-3-yl}oxidanesulfonic acid OS(=O)(=O)OC1=CC2=C(C=C1)C1=CC=CC=C1C(=O)O2 InChI=1S/C13H8O6S/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h1-7H,(H,15,16,17) LRRVKQQFGIEMSA-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 2-benzopyrans Arylsulfates Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives Sulfuric acid monoesters 1-benzopyran 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 0.54 ALOGPS logs -3.38 ALOGPS solubility 1.23e-01 g/l ALOGPS logp 2.15 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac {6-oxo-6H-benzo[c]chromen-3-yl}oxidanesulfonic acid ChemAxon average_mass 292.26 ChemAxon mono_mass 292.004159152 ChemAxon smiles OS(=O)(=O)OC1=CC2=C(C=C1)C1=CC=CC=C1C(=O)O2 ChemAxon formula C13H8O6S ChemAxon inchi InChI=1S/C13H8O6S/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h1-7H,(H,15,16,17) ChemAxon inchikey LRRVKQQFGIEMSA-UHFFFAOYSA-N ChemAxon polar_surface_area 89.9 ChemAxon refractivity 68.91 ChemAxon polarizability 26.59 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 137632 Specdb::CMs 145366 Specdb::MsMs 2272020 Specdb::MsMs 2272021 Specdb::MsMs 2272022 Specdb::MsMs 3069558 Specdb::MsMs 3069559 Specdb::MsMs 3069560 FOBI:030575