1.0 2019-10-15 19:48:51 UTC 2019-10-15 19:48:51 UTC FDB093595 2-Hydroxy-1,4-benzoxazin-3-one sulfate C8H7NO6S 245.21 244.999408123 (3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid (3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid OC1=NC2=CC=CC=C2OC1OS(O)(=O)=O InChI=1S/C8H7NO6S/c10-7-8(15-16(11,12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H,11,12,13) XQOGGBJDHDDLTI-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Benzoxazinones Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Aromatic heteropolycyclic compounds Alkyl sulfates Azacyclic compounds Benzenoids Benzomorpholines Carbonyl compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Sulfuric acid monoesters Alkyl sulfate Aromatic heteropolycyclic compound Azacycle Benzenoid Benzomorpholine Benzoxazinone Carbonyl group Carboxamide group Carboxylic acid derivative Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazinane Secondary carboxylic acid amide Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.99 ALOGPS logs -2.12 ALOGPS solubility 1.85e+00 g/l ALOGPS logp -0.67 ChemAxon pka_strongest_acidic -2.7 ChemAxon pka_strongest_basic -2 ChemAxon iupac (3-hydroxy-2H-1,4-benzoxazin-2-yl)oxidanesulfonic acid ChemAxon average_mass 245.21 ChemAxon mono_mass 244.999408123 ChemAxon smiles OC1=NC2=CC=CC=C2OC1OS(O)(=O)=O ChemAxon formula C8H7NO6S ChemAxon inchi InChI=1S/C8H7NO6S/c10-7-8(15-16(11,12)13)14-6-4-2-1-3-5(6)9-7/h1-4,8H,(H,9,10)(H,11,12,13) ChemAxon inchikey XQOGGBJDHDDLTI-UHFFFAOYSA-N ChemAxon polar_surface_area 105.42 ChemAxon refractivity 52.77 ChemAxon polarizability 20.85 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 156670 Specdb::MsMs 2367307 Specdb::MsMs 2367308 Specdb::MsMs 2367309 Specdb::MsMs 2598301 Specdb::MsMs 2598302 Specdb::MsMs 2598303 Specdb::NmrOneD 73392 Specdb::NmrOneD 73393 Specdb::NmrOneD 73394 Specdb::NmrOneD 73395 Specdb::NmrOneD 73396 Specdb::NmrOneD 73397 Specdb::NmrOneD 73398 Specdb::NmrOneD 73399 Specdb::NmrOneD 73400 Specdb::NmrOneD 73401 Specdb::NmrOneD 73402 Specdb::NmrOneD 73403 Specdb::NmrOneD 73404 Specdb::NmrOneD 73405 Specdb::NmrOneD 73406 Specdb::NmrOneD 73407 Specdb::NmrOneD 73408 Specdb::NmrOneD 73409 Specdb::NmrOneD 73410 Specdb::NmrOneD 73411 FOBI:030729