Mrv0541 02271201282D          

 17 17  0  0  0  0            999 V2000
   -0.5061    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    1.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    3.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.6569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -1.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041515

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C(C=C1OS(O)(=O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14)

> <INCHI_KEY>
IFFSTUJRUZMSDG-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.237

> <EXACT_MASS>
262.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.944195944633044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
0.9407780793333336

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.090718662683718

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4832692022153156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9483738874586143

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
56.87760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxy-4-methoxyacetophenone 5-sulfate

$$$$