1.0 2016-01-06 21:27:26 UTC 2025-11-19 03:03:36 UTC FDB031320 Caffeic acid 4-O-sulphate Caffeic acid 4-sulfate, also known as caffeate 4-sulphate or caffeic acid 4-sulphuric acid, is a member of the class of compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Caffeic acid 4-sulfate is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Caffeic acid 4-sulfate can be found primarily in blood and urine. Within the cell, caffeic acid 4-sulfate is primarily located in the cytoplasm. It can also be found in the extracellular space. C9H8O7S 260.221 259.9990733 (2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid (2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid OC(=O)\C=C\C1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+ SNVAIAITQIIEMQ-DUXPYHPUSA-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 -0.36 ALOGPS logs -2.55 ALOGPS solubility 7.28e-01 g/l ALOGPS logp 1.7 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid ChemAxon average_mass 260.221 ChemAxon mono_mass 259.9990733 ChemAxon smiles OC(=O)\C=C\C1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C9H8O7S ChemAxon inchi InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+ ChemAxon inchikey SNVAIAITQIIEMQ-DUXPYHPUSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 57.01 ChemAxon polarizability 22.62 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17823 Specdb::CMs 47491 Specdb::CMs 132792 Specdb::CMs 140526 Specdb::MsMs 305461 Specdb::MsMs 305462 Specdb::MsMs 305463 Specdb::MsMs 348880 Specdb::MsMs 348881 Specdb::MsMs 348882 Specdb::MsMs 2414653 Specdb::MsMs 2414654 Specdb::MsMs 2414655 Specdb::MsMs 2551817 Specdb::MsMs 2551818 Specdb::MsMs 2551819 Specdb::NmrOneD 49122 Specdb::NmrOneD 49123 Specdb::NmrOneD 49124 Specdb::NmrOneD 49125 Specdb::NmrOneD 49126 Specdb::NmrOneD 49127 Specdb::NmrOneD 49128 Specdb::NmrOneD 49129 Specdb::NmrOneD 49130 Specdb::NmrOneD 49131 Specdb::NmrOneD 49132 Specdb::NmrOneD 49133 Specdb::NmrOneD 49134 Specdb::NmrOneD 49135 Specdb::NmrOneD 49136 Specdb::NmrOneD 49137 Specdb::NmrOneD 49138 Specdb::NmrOneD 49139 Specdb::NmrOneD 49140 Specdb::NmrOneD 49141