1.0 2019-10-15 21:03:44 UTC 2019-10-15 21:03:44 UTC FDB093644 4-Methylumbelliferone sulfate C10H8O6S 256.23 256.004159152 (4-methyl-2-oxo-2H-chromen-7-yl)oxidanesulfonic acid 4-methylumbelliferyl sulfate CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2 InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14) FUYLLJCBCKRIAL-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 Arylsulfates Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Lactones 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 oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester heterocyclyl sulfate logp -0.23 ALOGPS logs -2.87 ALOGPS solubility 3.42e-01 g/l ALOGPS logp 1.3 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -7 ChemAxon iupac (4-methyl-2-oxo-2H-chromen-7-yl)oxidanesulfonic acid ChemAxon average_mass 256.23 ChemAxon mono_mass 256.004159152 ChemAxon smiles CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2 ChemAxon formula C10H8O6S ChemAxon inchi InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14) ChemAxon inchikey FUYLLJCBCKRIAL-UHFFFAOYSA-N ChemAxon polar_surface_area 89.9 ChemAxon refractivity 57.8 ChemAxon polarizability 22.73 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5734 Specdb::CMs 131732 Specdb::CMs 139466 Specdb::MsMs 240352 Specdb::MsMs 240353 Specdb::MsMs 240354 Specdb::MsMs 242407 Specdb::MsMs 242408 Specdb::MsMs 242409 Specdb::MsMs 2231873 Specdb::MsMs 2720991 Specdb::MsMs 2720992 Specdb::MsMs 2720993 Specdb::MsMs 2960340 Specdb::MsMs 2960341 Specdb::MsMs 2960342 Specdb::NmrOneD 73812 Specdb::NmrOneD 73813 Specdb::NmrOneD 73814 Specdb::NmrOneD 73815 Specdb::NmrOneD 73816 Specdb::NmrOneD 73817 Specdb::NmrOneD 73818 Specdb::NmrOneD 73819 Specdb::NmrOneD 73820 Specdb::NmrOneD 73821 Specdb::NmrOneD 73822 Specdb::NmrOneD 73823 Specdb::NmrOneD 73824 Specdb::NmrOneD 73825 Specdb::NmrOneD 73826 Specdb::NmrOneD 73827 Specdb::NmrOneD 73828 Specdb::NmrOneD 73829 Specdb::NmrOneD 73830 Specdb::NmrOneD 73831 FOBI:030529