1.0 2019-10-15 22:56:06 UTC 2019-10-15 22:56:07 UTC FDB093661 5-(4'-Hydroxyphenyl)-γ-valerolactone 4'-sulfate C11H12O6S 272.27 272.03545928 {4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid {4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1 InChI=1S/C11H12O6S/c12-11-6-5-10(16-11)7-8-1-3-9(4-2-8)17-18(13,14)15/h1-4,10H,5-7H2,(H,13,14,15) HWTHTKOQADEPQM-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. Phenylsulfates Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Aromatic heteromonocyclic compounds Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Sulfuric acid monoesters Tetrahydrofurans Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydrofuran logp -0.53 ALOGPS logs -3.06 ALOGPS solubility 2.39e-01 g/l ALOGPS logp 1.44 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic -7 ChemAxon iupac {4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid ChemAxon average_mass 272.27 ChemAxon mono_mass 272.03545928 ChemAxon smiles OS(=O)(=O)OC1=CC=C(CC2CCC(=O)O2)C=C1 ChemAxon formula C11H12O6S ChemAxon inchi InChI=1S/C11H12O6S/c12-11-6-5-10(16-11)7-8-1-3-9(4-2-8)17-18(13,14)15/h1-4,10H,5-7H2,(H,13,14,15) ChemAxon inchikey HWTHTKOQADEPQM-UHFFFAOYSA-N ChemAxon polar_surface_area 89.9 ChemAxon refractivity 61.32 ChemAxon polarizability 25.04 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 61453 Specdb::CMs 173035 Specdb::MsMs 2401049 Specdb::MsMs 2401050 Specdb::MsMs 2401051 Specdb::MsMs 2538104 Specdb::MsMs 2538105 Specdb::MsMs 2538106 Specdb::NmrOneD 76432 Specdb::NmrOneD 76433 Specdb::NmrOneD 76434 Specdb::NmrOneD 76435 Specdb::NmrOneD 76436 Specdb::NmrOneD 76437 Specdb::NmrOneD 76438 Specdb::NmrOneD 76439 Specdb::NmrOneD 76440 Specdb::NmrOneD 76441 Specdb::NmrOneD 76442 Specdb::NmrOneD 76443 Specdb::NmrOneD 76444 Specdb::NmrOneD 76445 Specdb::NmrOneD 76446 Specdb::NmrOneD 76447 Specdb::NmrOneD 76448 Specdb::NmrOneD 76449 Specdb::NmrOneD 76450 Specdb::NmrOneD 76451 FOBI:030499