1.0 2020-03-10 17:02:42 UTC 2020-04-22 18:56:38 UTC BMDB0096192 BMDB96192 Benzeneacetamide-4-O-sulphate Benzeneacetamide-4-O-sulfate Benzeneacetamide-4-O-sulfuric acid Benzeneacetamide-4-O-sulphuric acid 2-[4-(Sulfooxy)phenyl]ethanimidate 2-[4-(Sulphooxy)phenyl]ethanimidate 2-[4-(Sulphooxy)phenyl]ethanimidic acid C8H9NO5S 231.226 231.020143093 [4-(carbamoylmethyl)phenyl]oxidanesulfonic acid [4-(carbamoylmethyl)phenyl]oxidanesulfonic acid NC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C8H9NO5S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13) XPBXOWYWJUBGMF-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Phenoxy compounds Phenylacetamides Primary carboxylic acid amides Sulfuric acid monoesters Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenoxy compound Phenylacetamide Phenylsulfate Primary carboxylic acid amide Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds logp -1.33 ALOGPS logs -2.04 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac [4-(carbamoylmethyl)phenyl]oxidanesulfonic acid ChemAxon average_mass 231.226 ChemAxon mono_mass 231.020143093 ChemAxon smiles NC(=O)CC1=CC=C(OS(O)(=O)=O)C=C1 ChemAxon formula C8H9NO5S ChemAxon inchi InChI=1S/C8H9NO5S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13) ChemAxon inchikey XPBXOWYWJUBGMF-UHFFFAOYSA-N ChemAxon polar_surface_area 106.69 ChemAxon refractivity 51.16 ChemAxon polarizability 20.47 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 55262 Specdb::NmrOneD 55263 Specdb::NmrOneD 55264 Specdb::NmrOneD 55265 Specdb::NmrOneD 55266 Specdb::NmrOneD 55267 Specdb::NmrOneD 55268 Specdb::NmrOneD 55269 Specdb::NmrOneD 55270 Specdb::NmrOneD 55271 Specdb::NmrOneD 55272 Specdb::NmrOneD 55273 Specdb::NmrOneD 55274 Specdb::NmrOneD 55275 Specdb::NmrOneD 55276 Specdb::NmrOneD 55277 Specdb::NmrOneD 55278 Specdb::NmrOneD 55279 Specdb::NmrOneD 55280 Specdb::NmrOneD 55281 Specdb::CMs 35218 Specdb::CMs 135434 Specdb::CMs 143168 Specdb::MsMs 900796 Specdb::MsMs 900797 Specdb::MsMs 900798 Specdb::MsMs 945598 Specdb::MsMs 945599 Specdb::MsMs 945600 Specdb::MsMs 3224155 Specdb::MsMs 3224156 Specdb::MsMs 3224157 Specdb::MsMs 3224158 Specdb::MsMs 3224159 Specdb::MsMs 3224160 118561847 88751