Mrv2104 06072104292D          

 15 15  0  0  0  0            999 V2000
    2.2688    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.4125    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001377

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

> <INCHI_KEY>
OUIKMDRGUNIXSP-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999999999662921

> <JCHEM_AVERAGE_POLARIZABILITY>
20.052552523371055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-formyl-2-methoxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
0.7491982269999999

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.470975062056742

> <JCHEM_PKA_STRONGEST_BASIC>
-4.922969912838491

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
51.07790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-formyl-2-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$