1.0
2019-10-15 19:47:44 UTC
2019-10-15 19:47:45 UTC
FDB093589
1-Methylpyrogallol 2-sulfate
C7H8O6S
220.2
220.004159152
(2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid
(2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid
COC1=CC=CC(O)=C1OS(O)(=O)=O
InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
DIWVSUYQBQOOTK-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 homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Alkyl aryl ethers
Anisoles
Hydrocarbon derivatives
Methoxybenzenes
Methoxyphenols
Organic oxides
Phenoxy compounds
Sulfuric acid monoesters
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Anisole
Aromatic homomonocyclic compound
Benzenoid
Ether
Hydrocarbon derivative
Methoxybenzene
Methoxyphenol
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol
Phenol ether
Phenoxy compound
Phenylsulfate
Sulfate-ester
Sulfuric acid ester
Sulfuric acid monoester
logp
-0.62
logs
-1.67
solubility
4.69e+00 g/l
logp
1.38
pka_strongest_acidic
-2.4
pka_strongest_basic
-4.2
iupac
(2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid
average_mass
220.2
mono_mass
220.004159152
smiles
COC1=CC=CC(O)=C1OS(O)(=O)=O
formula
C7H8O6S
inchi
InChI=1S/C7H8O6S/c1-12-6-4-2-3-5(8)7(6)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
inchikey
DIWVSUYQBQOOTK-UHFFFAOYSA-N
polar_surface_area
93.06
refractivity
46.47
polarizability
18.59
rotatable_bond_count
3
acceptor_count
5
donor_count
2
physiological_charge
-1
formal_charge
0
Specdb::CMs
169784
Specdb::MsMs
2708315
Specdb::MsMs
2708316
Specdb::MsMs
2708317
Specdb::MsMs
3001210
Specdb::MsMs
3001211
Specdb::MsMs
3001212
Specdb::NmrOneD
76412
Specdb::NmrOneD
76413
Specdb::NmrOneD
76414
Specdb::NmrOneD
76415
Specdb::NmrOneD
76416
Specdb::NmrOneD
76417
Specdb::NmrOneD
76418
Specdb::NmrOneD
76419
Specdb::NmrOneD
76420
Specdb::NmrOneD
76421
Specdb::NmrOneD
76422
Specdb::NmrOneD
76423
Specdb::NmrOneD
76424
Specdb::NmrOneD
76425
Specdb::NmrOneD
76426
Specdb::NmrOneD
76427
Specdb::NmrOneD
76428
Specdb::NmrOneD
76429
Specdb::NmrOneD
76430
Specdb::NmrOneD
76431
FOBI:08698