1.0 2019-10-15 20:22:33 UTC 2019-10-15 20:22:35 UTC FDB093624 3,5-Dihydroxycinnamic acid sulfate C9H8O7S 260.22 259.999073772 (2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid (2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid [H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+ KTPBHOMURDURSV-OWOJBTEDSA-N belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Hydroxycinnamic acids Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Cinnamic acids Coumaric acids and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Phenylsulfates Styrenes Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Arylsulfate Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Cinnamic acid Coumaric acid or derivatives Hydrocarbon derivative Hydroxycinnamic acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenol Phenoxy compound Phenylsulfate Styrene Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.40 ALOGPS logs -2.55 ALOGPS solubility 7.36e-01 g/l ALOGPS logp 1.05 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -6 ChemAxon iupac (2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid ChemAxon average_mass 260.22 ChemAxon mono_mass 259.999073772 ChemAxon smiles [H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O ChemAxon formula C9H8O7S ChemAxon inchi InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+ ChemAxon inchikey KTPBHOMURDURSV-OWOJBTEDSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 57.01 ChemAxon polarizability 22.63 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 162959 Specdb::MsMs 2705099 Specdb::MsMs 2705100 Specdb::MsMs 2705101 Specdb::MsMs 3003121 Specdb::MsMs 3003122 Specdb::MsMs 3003123 Specdb::NmrOneD 73552 Specdb::NmrOneD 73553 Specdb::NmrOneD 73554 Specdb::NmrOneD 73555 Specdb::NmrOneD 73556 Specdb::NmrOneD 73557 Specdb::NmrOneD 73558 Specdb::NmrOneD 73559 Specdb::NmrOneD 73560 Specdb::NmrOneD 73561 Specdb::NmrOneD 73562 Specdb::NmrOneD 73563 Specdb::NmrOneD 73564 Specdb::NmrOneD 73565 Specdb::NmrOneD 73566 Specdb::NmrOneD 73567 Specdb::NmrOneD 73568 Specdb::NmrOneD 73569 Specdb::NmrOneD 73570 Specdb::NmrOneD 73571 FOBI:08816