Mrv1652306031607082D          

 24 24  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.2243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    1.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    2.1566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 24  6  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043662

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(=O)(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7HF13O3S/c8-1(7(18,19)20)2(9,10)3(11,12)4(13,14)5(15,16)6(1,17)24(21,22)23/h(H,21,22,23)

> <INCHI_KEY>
OXERQBBCHXVBLK-UHFFFAOYSA-N

> <FORMULA>
C7HF13O3S

> <MOLECULAR_WEIGHT>
412.12

> <EXACT_MASS>
411.943881185

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.0562017594443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,2,3,3,4,4,5,5,6-decafluoro-6-(trifluoromethyl)cyclohexane-1-sulfonic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.028036583

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.090168276635266

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
42.661400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,2,3,3,4,4,5,5,6-decafluoro-6-(trifluoromethyl)cyclohexane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2,2,3,3,4,4,5,5,6-decafluoro-6-(trifluoromethyl)cyclohexanesulfonic acid

$$$$