1.0 2020-03-10 17:03:16 UTC 2020-04-22 18:56:51 UTC BMDB0096226 BMDB96226 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate 7-Hydroxymethyl-12-methylbenz[a]anthracene sulfuric acid 7-Hydroxymethyl-12-methylbenz[a]anthracene sulphate 7-Hydroxymethyl-12-methylbenz[a]anthracene sulphuric acid C20H16O4S 352.404 352.07692969 [(12-methyltetraphen-7-yl)methoxy]sulfonic acid (12-methyltetraphen-7-yl)methoxysulfonic acid 80733-96-6 CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12 InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23) WYUDBEMLROEPHR-UHFFFAOYSA-N belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Organic compounds Benzenoids Phenanthrenes and derivatives Phenanthrenes and derivatives Alkyl sulfates Anthracenes Hydrocarbon derivatives Organic oxides Organooxygen compounds Sulfuric acid monoesters Alkyl sulfate Anthracene Aromatic homopolycyclic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenanthrene Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homopolycyclic compounds phenanthrenes logp 1.75 ALOGPS logs -6.21 ALOGPS logp 4.74 ChemAxon pka_strongest_acidic -1.1 ChemAxon iupac [(12-methyltetraphen-7-yl)methoxy]sulfonic acid ChemAxon average_mass 352.404 ChemAxon mono_mass 352.07692969 ChemAxon smiles CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12 ChemAxon formula C20H16O4S ChemAxon inchi InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23) ChemAxon inchikey WYUDBEMLROEPHR-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 97.26 ChemAxon polarizability 37.09 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 33273 Specdb::CMs 134613 Specdb::CMs 142347 Specdb::MsMs 882160 Specdb::MsMs 882161 Specdb::MsMs 882162 Specdb::MsMs 922363 Specdb::MsMs 922364 Specdb::MsMs 922365 Specdb::MsMs 3225376 Specdb::MsMs 3225377 Specdb::MsMs 3225378 Specdb::MsMs 3225379 Specdb::MsMs 3225380 Specdb::MsMs 3225381 FDB034582 54611 C19562 82560