Mrv2104 06072104342D          

 16 16  0  0  0  0            999 V2000
    4.5080    2.0130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001888

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)

> <INCHI_KEY>
XWAZTQUZONPJEW-UHFFFAOYSA-N

> <FORMULA>
C10H12O5S

> <MOLECULAR_WEIGHT>
244.26

> <EXACT_MASS>
244.04054466

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999989728809

> <JCHEM_AVERAGE_POLARIZABILITY>
23.019843910946612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-methoxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
2.1352666153333333

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9879252851852858

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9182845049623705

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
58.78120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-methoxy-4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$