1.0 2019-10-16 14:43:09 UTC 2019-10-16 14:43:10 UTC FDB093764 Umbelliferone sulfate C9H5O6S 241.19 240.981232635 2-oxo-2H-chromen-7-yl sulfate 2-oxochromen-7-yl sulfate [O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)/p-1 LJOOSFYJELZGMR-UHFFFAOYSA-M 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 Arylsulfates Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic anions Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives Sulfuric acid monoesters 1-benzopyran Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Coumarin Heteroaromatic compound Hydrocarbon derivative Lactone Organic anion 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 0.56 ALOGPS logs -2.61 ALOGPS solubility 6.42e-01 g/l ALOGPS logp 1 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 2-oxo-2H-chromen-7-yl sulfate ChemAxon average_mass 241.19 ChemAxon mono_mass 240.981232635 ChemAxon smiles [O-]S(=O)(=O)OC1=CC2=C(C=CC(=O)O2)C=C1 ChemAxon formula C9H5O6S ChemAxon inchi InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)/p-1 ChemAxon inchikey LJOOSFYJELZGMR-UHFFFAOYSA-M ChemAxon polar_surface_area 92.73 ChemAxon refractivity 52.4 ChemAxon polarizability 20.36 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 2883023 Specdb::MsMs 2883024 Specdb::MsMs 2883025 FOBI:030527