Mrv0541 05061306392D          

 21 22  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027055

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(OS(O)(=O)=O)C2=CC=CC=C2C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O8S2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H,12,13,14)(H,15,16,17)

> <INCHI_KEY>
JYJGXBHAXCGVHV-UHFFFAOYSA-N

> <FORMULA>
C11H10O8S2

> <MOLECULAR_WEIGHT>
334.322

> <EXACT_MASS>
333.981708676

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.76575850927515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
1.9183866259999998

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.82577524515093

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5099359018171077

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
71.49480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-methyl-4-(sulfooxy)naphthalen-1-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Menadiol disulfate

> <CAS>
29520-22-7

$$$$