1.0 2020-03-10 17:03:44 UTC 2020-03-13 22:44:02 UTC BMDB0096254 BMDB96254 p-Coumaric acid sulfate 4-(Sulfooxy)benzeneacrylic acid p-(Sulfooxy)-cinnamic acid p-(Sulphooxy)-cinnamic acid Zosteric acid 4-(Sulfooxy)benzeneacrylate 4-(Sulphooxy)benzeneacrylate 4-(Sulphooxy)benzeneacrylic acid p-(Sulfooxy)-cinnamate p-(Sulphooxy)-cinnamate Zosterate p-Coumarate sulfate p-Coumarate sulphate p-Coumaric acid sulfuric acid p-Coumaric acid sulphuric acid (2E)-3-[4-(Sulfooxy)phenyl]prop-2-enoate (2E)-3-[4-(Sulphooxy)phenyl]prop-2-enoate (2E)-3-[4-(Sulphooxy)phenyl]prop-2-enoic acid p-Sulfoxycinnamic acid p-Sulfoxycinnamate p-Sulphoxycinnamate p-Sulphoxycinnamic acid (e)-3-(4-Sulfooxyphenyl)prop-2-enoate (e)-3-(4-Sulphooxyphenyl)prop-2-enoate (e)-3-(4-Sulphooxyphenyl)prop-2-enoic acid (2E)-3-[4-(Sulfooxy)phenyl]-2-propenoic acid (2E)-3-[4-(Sulfooxy)phenyl]prop-2-enoic acid 3-[4-(Sulfooxy)phenyl]-2-propenoic acid 4-Hydroxycinnamic acid sulfate 4-Hydroxycinnamic acid sulphate Coumaric acid sulfate Coumaric acid sulphate Coumaric acid-O-sulfate Coumaric acid-O-sulphate p-Coumaric acid sulphate p-trans-Coumaric acid sulfate p-trans-Coumaric acid sulphate p-Coumaric acid sulfate C9H8O6S 244.22 244.004159152 (2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid (2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid 151481-49-1 OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+ OYDCCWNLILCHDJ-ZZXKWVIFSA-N belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids Cinnamic acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Phenylsulfates Styrenes Sulfuric acid monoesters Aromatic homomonocyclic compound Arylsulfate Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Cinnamic acid Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenoxy compound Phenylsulfate Styrene Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds logp -0.45 ALOGPS logs -2.75 ALOGPS logp 1.36 ChemAxon pka_strongest_acidic -2.2 ChemAxon iupac (2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid ChemAxon average_mass 244.22 ChemAxon mono_mass 244.004159152 ChemAxon smiles OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1 ChemAxon formula C9H8O6S ChemAxon inchi InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+ ChemAxon inchikey OYDCCWNLILCHDJ-ZZXKWVIFSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 55.03 ChemAxon polarizability 21.73 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 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::CMs 50949 Specdb::CMs 58067 Specdb::CMs 132421 Specdb::CMs 140155 Specdb::MsMs 1249549 Specdb::MsMs 1249550 Specdb::MsMs 1249551 Specdb::MsMs 1364848 Specdb::MsMs 1364849 Specdb::MsMs 1364850 Specdb::MsMs 2244228 Specdb::MsMs 2245858 Specdb::MsMs 2246344 Specdb::MsMs 2247957 Specdb::MsMs 2661124 Specdb::MsMs 2661125 Specdb::MsMs 2661126 Specdb::MsMs 3021189 Specdb::MsMs 3021190 Specdb::MsMs 3021191 Specdb::NmrOneD 71152 Specdb::NmrOneD 71153 Specdb::NmrOneD 71154 Specdb::NmrOneD 71155 Specdb::NmrOneD 71156 Specdb::NmrOneD 71157 Specdb::NmrOneD 71158 Specdb::NmrOneD 71159 Specdb::NmrOneD 71160 Specdb::NmrOneD 71161 Specdb::NmrOneD 71162 Specdb::NmrOneD 71163 Specdb::NmrOneD 71164 Specdb::NmrOneD 71165 Specdb::NmrOneD 71166 Specdb::NmrOneD 71167 Specdb::NmrOneD 71168 Specdb::NmrOneD 71169 Specdb::NmrOneD 71170 Specdb::NmrOneD 71171 4797737 FDB084080 6070438 C00056286 144380