1.0 2012-01-13 17:26:21 UTC 2015-07-21 07:01:45 UTC FDB029900 Ferulic acid 4-sulfate A polyphenol metabolite detected in biological fluids [PhenolExplorer] Ferulic acid 4-O-sulfate Ferulic acid sulfate C10H10O7S 274.247 274.014723364 (2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid (2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid 86321-29-1 [H]\C(=C(\[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1)C(O)=O InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+ PZPATWACAAOHTJ-HWKANZROSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acids Cinnamic acids Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Phenylsulfates Styrenes Sulfuric acid monoesters Alkyl aryl ether Anisole Aromatic homomonocyclic compound Arylsulfate Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Cinnamic acid Coumaric acid or derivatives Ether Hydrocarbon derivative Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenol ether Phenoxy compound Phenylsulfate Styrene Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Solid logp -0.32 ALOGPS logs -2.81 ALOGPS solubility 4.25e-01 g/l ALOGPS logp 1.2 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid ChemAxon average_mass 274.247 ChemAxon mono_mass 274.014723364 ChemAxon smiles [H]\C(=C(\[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1)C(O)=O ChemAxon formula C10H10O7S ChemAxon inchi InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+ ChemAxon inchikey PZPATWACAAOHTJ-HWKANZROSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 61.5 ChemAxon polarizability 24.7 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9307 Specdb::CMs 41191 Specdb::CMs 148288 Specdb::MsMs 286561 Specdb::MsMs 286562 Specdb::MsMs 286563 Specdb::MsMs 325168 Specdb::MsMs 325169 Specdb::MsMs 325170 Specdb::MsMs 2363342 Specdb::MsMs 2363343 Specdb::MsMs 2363344 Specdb::MsMs 2603060 Specdb::MsMs 2603061 Specdb::MsMs 2603062 Specdb::NmrOneD 15082 Specdb::NmrOneD 15083 Specdb::NmrOneD 15084 Specdb::NmrOneD 15085 Specdb::NmrOneD 15086 Specdb::NmrOneD 15087 Specdb::NmrOneD 15088 Specdb::NmrOneD 15089 Specdb::NmrOneD 15090 Specdb::NmrOneD 15091 Specdb::NmrOneD 15092 Specdb::NmrOneD 15093 Specdb::NmrOneD 15094 Specdb::NmrOneD 15095 Specdb::NmrOneD 15096 Specdb::NmrOneD 15097 Specdb::NmrOneD 15098 Specdb::NmrOneD 15099 Specdb::NmrOneD 15100 Specdb::NmrOneD 15101 HMDB29200