1.0 2019-10-16 14:41:19 UTC 2019-10-16 14:41:19 UTC FDB093756 Sinapic acid sulfate C11H12O8S 304.27 304.02528852 (2E)-3-[3,5-dimethoxy-4-(sulfooxy)phenyl]prop-2-enoic acid (2E)-3-[3,5-dimethoxy-4-(sulfooxy)phenyl]prop-2-enoic acid [H]\C(=C(\[H])C1=CC(OC)=C(OS(O)(=O)=O)C(OC)=C1)C(O)=O InChI=1S/C11H12O8S/c1-17-8-5-7(3-4-10(12)13)6-9(18-2)11(8)19-20(14,15)16/h3-6H,1-2H3,(H,12,13)(H,14,15,16)/b4-3+ KJWQVTFGBFEXMV-ONEGZZNKSA-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 Dimethoxybenzenes Hydrocarbon derivatives 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 Dimethoxybenzene Ether Hydrocarbon derivative M-dimethoxybenzene 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 logp -0.13 ALOGPS logs -2.96 ALOGPS solubility 3.32e-01 g/l ALOGPS logp 1.04 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (2E)-3-[3,5-dimethoxy-4-(sulfooxy)phenyl]prop-2-enoic acid ChemAxon average_mass 304.27 ChemAxon mono_mass 304.02528852 ChemAxon smiles [H]\C(=C(\[H])C1=CC(OC)=C(OS(O)(=O)=O)C(OC)=C1)C(O)=O ChemAxon formula C11H12O8S ChemAxon inchi InChI=1S/C11H12O8S/c1-17-8-5-7(3-4-10(12)13)6-9(18-2)11(8)19-20(14,15)16/h3-6H,1-2H3,(H,12,13)(H,14,15,16)/b4-3+ ChemAxon inchikey KJWQVTFGBFEXMV-ONEGZZNKSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 67.96 ChemAxon polarizability 27.44 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 158630 Specdb::MsMs 2231488 Specdb::MsMs 2232726 Specdb::MsMs 3224296 Specdb::MsMs 3224297 Specdb::MsMs 3224298 Specdb::MsMs 3224299 Specdb::MsMs 3224300 Specdb::MsMs 3224301 Specdb::NmrOneD 55622 Specdb::NmrOneD 55623 Specdb::NmrOneD 55624 Specdb::NmrOneD 55625 Specdb::NmrOneD 55626 Specdb::NmrOneD 55627 Specdb::NmrOneD 55628 Specdb::NmrOneD 55629 Specdb::NmrOneD 55630 Specdb::NmrOneD 55631 Specdb::NmrOneD 55632 Specdb::NmrOneD 55633 Specdb::NmrOneD 55634 Specdb::NmrOneD 55635 Specdb::NmrOneD 55636 Specdb::NmrOneD 55637 Specdb::NmrOneD 55638 Specdb::NmrOneD 55639 Specdb::NmrOneD 55640 Specdb::NmrOneD 55641 FOBI:030414