1.0
2019-10-15 22:55:16 UTC
2019-10-15 22:55:19 UTC
FDB093659
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-sulfate
C11H12O8S
304.273
304.02528805
{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O
InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)
NPIMUIQBYBJSBB-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
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Carbonyl compounds
Carboxylic acid esters
Gamma butyrolactones
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Oxacyclic compounds
Phenoxy compounds
Resorcinols
Sulfuric acid monoesters
Tetrahydrofurans
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
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
Phenol
Phenoxy compound
Phenylsulfate
Resorcinol
Sulfate-ester
Sulfuric acid ester
Sulfuric acid monoester
Tetrahydrofuran
logp
-0.39
logs
-2.10
solubility
2.41e+00 g/l
logp
2.14
pka_strongest_acidic
-2.3
pka_strongest_basic
-4.1
iupac
{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
average_mass
304.273
mono_mass
304.02528805
smiles
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O
formula
C11H12O8S
inchi
InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)
inchikey
NPIMUIQBYBJSBB-UHFFFAOYSA-N
polar_surface_area
130.36
refractivity
65.28
polarizability
27.1
rotatable_bond_count
4
acceptor_count
6
donor_count
3
physiological_charge
-1
formal_charge
0
Specdb::NmrOneD
55162
Specdb::NmrOneD
55163
Specdb::NmrOneD
55164
Specdb::NmrOneD
55165
Specdb::NmrOneD
55166
Specdb::NmrOneD
55167
Specdb::NmrOneD
55168
Specdb::NmrOneD
55169
Specdb::NmrOneD
55170
Specdb::NmrOneD
55171
Specdb::NmrOneD
55172
Specdb::NmrOneD
55173
Specdb::NmrOneD
55174
Specdb::NmrOneD
55175
Specdb::NmrOneD
55176
Specdb::NmrOneD
55177
Specdb::NmrOneD
55178
Specdb::NmrOneD
55179
Specdb::NmrOneD
55180
Specdb::NmrOneD
55181
Specdb::CMs
36454
Specdb::CMs
47981
Specdb::CMs
131524
Specdb::CMs
139258
Specdb::MsMs
913042
Specdb::MsMs
913043
Specdb::MsMs
913044
Specdb::MsMs
960898
Specdb::MsMs
960899
Specdb::MsMs
960900
FOBI:030510