1.0 2020-03-10 17:02:57 UTC 2020-04-22 18:56:44 UTC BMDB0096207 BMDB96207 Sinapic acid 4-O-sulfate Sinapate 4-O-sulfate Sinapate 4-O-sulphate Sinapic acid 4-O-sulfuric acid Sinapic acid 4-O-sulphuric acid (2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulfate (2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulphate (e)-3,5-Dimethoxy-4-hydroxycinnamic acid sulfate (e)-3,5-Dimethoxy-4-hydroxycinnamic acid sulphate (e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid sulfate (e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid sulphate (e)-Sinapic acid sulfate (e)-Sinapic acid sulphate 3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid sulfate 3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid sulphate 3,5-Dimethoxy-4-hydroxycinnamic acid sulfate 3,5-Dimethoxy-4-hydroxycinnamic acid sulphate 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulfate 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulphate 4-Hydroxy-3,5-dimethoxycinnamic acid sulfate 4-Hydroxy-3,5-dimethoxycinnamic acid sulphate e-Sinapinic acid sulfate e-Sinapinic acid sulphate Sinapic acid sulfate Sinapic acid sulphate Sinapic acid-4'-O-sulfate Sinapic acid-4'-O-sulphate Sinapic acid-4-O-sulfate Sinapic acid-4-O-sulphate Sinapic acid-4’-O-sulfate Sinapic acid-4’-O-sulphate Sinapinic acid sulfate Sinapinic acid sulphate Synapitic acid sulfate Synapitic acid sulphate trans-4-Hydroxy-3,5-dimethoxycinnamic acid sulfate trans-4-Hydroxy-3,5-dimethoxycinnamic acid sulphate trans-Sinapic acid sulfate trans-Sinapic acid sulphate trans-Sinapinic acid sulfate trans-Sinapinic acid sulphate 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 2283338-09-8 [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. Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 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 Aromatic homomonocyclic compounds logp -0.13 ALOGPS logs -2.96 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 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::MsMs 2231488 Specdb::MsMs 2232726 Specdb::MsMs 3224296 Specdb::MsMs 3224297 Specdb::MsMs 3224298 Specdb::MsMs 3224299 Specdb::MsMs 3224300 Specdb::MsMs 3224301 Specdb::CMs 158630 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 FDB093756 28554517 102354829