1.0 2016-10-03 18:23:29 UTC 2020-04-22 15:46:09 UTC BMDB0011719 BMDB11719 Homovanillic acid sulfate Homovanillate sulfate Homovanillate sulphate Homovanillic acid sulfuric acid Homovanillic acid sulphuric acid 3-Methoxy-4-(sulfooxy)-benzeneacetic acid 4-Sulfooxy-3-methoxy-benzeneacetic acid 4-Sulfooxy-3-methoxyphenylacetic acid 2-[3-Methoxy-4-(sulfooxy)phenyl]acetate 2-[3-Methoxy-4-(sulphooxy)phenyl]acetate 2-[3-Methoxy-4-(sulphooxy)phenyl]acetic acid (4-Hydroxy-3-methoxyphenyl)acetic acid sulfate (4-Hydroxy-3-methoxyphenyl)acetic acid sulphate 3'-Methoxy-4'-hydroxyphenylacetic acid sulfate 3'-Methoxy-4'-hydroxyphenylacetic acid sulphate 3-Methoxy-4-(sulfooxy)benzeneacetic acid 3-Methoxy-4-hydroxyphenylacetic acid sulfate 3-Methoxy-4-hydroxyphenylacetic acid sulphate 3’-Methoxy-4’-hydroxyphenylacetic acid sulfate 3’-Methoxy-4’-hydroxyphenylacetic acid sulphate 4-Hydroxy-3-methoxybenzeneacetic acid sulfate 4-Hydroxy-3-methoxybenzeneacetic acid sulphate Homovanillic acid sulfate Homovanillic acid sulphate Vanilacetic acid sulfate Vanilacetic acid sulphate C9H10O7S 262.237 262.014723364 2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid [3-methoxy-4-(sulfooxy)phenyl]acetic acid COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1 InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) IACOAKYXFIWAQN-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Sulfuric acid monoesters Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Hydrocarbon derivative Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds Solid logp -0.75 ALOGPS logs -2.29 ALOGPS logp 0.67 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid ChemAxon average_mass 262.237 ChemAxon mono_mass 262.014723364 ChemAxon smiles COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1 ChemAxon formula C9H10O7S ChemAxon inchi InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14) ChemAxon inchikey IACOAKYXFIWAQN-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 55.8 ChemAxon polarizability 23.02 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 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 99762 Specdb::MsMs 99763 Specdb::MsMs 99764 Specdb::MsMs 164946 Specdb::MsMs 164947 Specdb::MsMs 164948 Specdb::MsMs 2255976 Specdb::MsMs 2256654 Specdb::MsMs 2257955 Specdb::MsMs 2258600 Specdb::MsMs 2259960 Specdb::MsMs 2413195 Specdb::MsMs 2413196 Specdb::MsMs 2413197 Specdb::MsMs 2552015 Specdb::MsMs 2552016 Specdb::MsMs 2552017 Specdb::NmrOneD 94132 Specdb::NmrOneD 94133 Specdb::NmrOneD 94134 Specdb::NmrOneD 94135 Specdb::NmrOneD 94136 Specdb::NmrOneD 94137 Specdb::NmrOneD 94138 Specdb::NmrOneD 94139 Specdb::NmrOneD 94140 Specdb::NmrOneD 94141 Specdb::NmrOneD 94142 Specdb::NmrOneD 94143 Specdb::NmrOneD 94144 Specdb::NmrOneD 94145 Specdb::NmrOneD 94146 Specdb::NmrOneD 94147 Specdb::NmrOneD 94148 Specdb::NmrOneD 94149 Specdb::NmrOneD 94150 Specdb::NmrOneD 94151 Specdb::CMs 5995 Specdb::CMs 39774 Specdb::CMs 159040 FDB028403 21896746 29981063 88405