1.0 2020-03-10 17:03:34 UTC 2020-04-22 18:56:58 UTC BMDB0096244 BMDB96244 Thymol Sulfate Thymol sulfuric acid Thymol sulphate Thymol sulphuric acid C10H14O4S 230.28 230.061280105 [5-methyl-2-(propan-2-yl)phenyl]oxidanesulfonic acid (2-isopropyl-5-methylphenyl)oxidanesulfonic acid CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1 InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13) NODSEPOUFZPJEQ-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 Aromatic monoterpenoids Cumenes Hydrocarbon derivatives Monocyclic monoterpenoids Organic oxides Organooxygen compounds Phenoxy compounds Phenylpropanes Sulfuric acid monoesters Toluenes Aromatic homomonocyclic compound Aromatic monoterpenoid Benzenoid Cumene Hydrocarbon derivative Monocyclic benzene moiety Monocyclic monoterpenoid Monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound P-cymene Phenoxy compound Phenylpropane Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Toluene Aromatic homomonocyclic compounds aryl sulfate monoterpenoid logp 0.47 ALOGPS logs -2.67 ALOGPS logp 2.95 ChemAxon pka_strongest_acidic -1.7 ChemAxon iupac [5-methyl-2-(propan-2-yl)phenyl]oxidanesulfonic acid ChemAxon average_mass 230.28 ChemAxon mono_mass 230.061280105 ChemAxon smiles CC(C)C1=C(OS(O)(=O)=O)C=C(C)C=C1 ChemAxon formula C10H14O4S ChemAxon inchi InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13) ChemAxon inchikey NODSEPOUFZPJEQ-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 57.26 ChemAxon polarizability 22.95 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 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 36063 Specdb::CMs 146640 Specdb::MsMs 909277 Specdb::MsMs 909278 Specdb::MsMs 909279 Specdb::MsMs 956026 Specdb::MsMs 956027 Specdb::MsMs 956028 Specdb::MsMs 2675410 Specdb::MsMs 2675411 Specdb::MsMs 2675412 Specdb::MsMs 3033752 Specdb::MsMs 3033753 Specdb::MsMs 3033754 12456386 82911 FDB034850