1.0 2020-03-10 17:02:26 UTC 2020-04-22 18:56:32 UTC BMDB0096175 BMDB96175 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-methyl-O-sulfate 4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-methyl-O-sulphate 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulfuric acid 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphuric acid ({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonate ({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulphonate ({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulphonic acid C12H16O9S 336.315 336.0515028 ({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonic acid {[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxysulfonic acid OC(CCC(=O)OCOS(O)(=O)=O)CC1=CC(O)=C(O)C=C1 InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19) YDBDCESYCNBVOY-UHFFFAOYSA-N belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Organic compounds Benzenoids Phenols Benzenediols Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl sulfates Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Alkyl sulfate Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds logp -0.56 ALOGPS logs -2.39 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac ({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonic acid ChemAxon average_mass 336.315 ChemAxon mono_mass 336.0515028 ChemAxon smiles OC(CCC(=O)OCOS(O)(=O)=O)CC1=CC(O)=C(O)C=C1 ChemAxon formula C12H16O9S ChemAxon inchi InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19) ChemAxon inchikey YDBDCESYCNBVOY-UHFFFAOYSA-N ChemAxon polar_surface_area 150.59 ChemAxon refractivity 72.66 ChemAxon polarizability 31.54 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 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::CMs 35252 Specdb::CMs 47973 Specdb::CMs 137187 Specdb::CMs 144921 Specdb::MsMs 901072 Specdb::MsMs 901073 Specdb::MsMs 901074 Specdb::MsMs 945955 Specdb::MsMs 945956 Specdb::MsMs 945957 Specdb::MsMs 3224104 Specdb::MsMs 3224105 Specdb::MsMs 3224106 Specdb::MsMs 3224107 Specdb::MsMs 3224108 Specdb::MsMs 3224109 Specdb::NmrOneD 54382 Specdb::NmrOneD 54383 Specdb::NmrOneD 54384 Specdb::NmrOneD 54385 Specdb::NmrOneD 54386 Specdb::NmrOneD 54387 Specdb::NmrOneD 54388 Specdb::NmrOneD 54389 Specdb::NmrOneD 54390 Specdb::NmrOneD 54391 Specdb::NmrOneD 54392 Specdb::NmrOneD 54393 Specdb::NmrOneD 54394 Specdb::NmrOneD 54395 Specdb::NmrOneD 54396 Specdb::NmrOneD 54397 Specdb::NmrOneD 54398 Specdb::NmrOneD 54399 Specdb::NmrOneD 54400 Specdb::NmrOneD 54401 88681 124202066