Mrv1652306031607082D          

 21 20  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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
    1.4289    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.4586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  3  1  0  0  0  0
 20  1  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043658

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(O)(=O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C5H2F10O5S/c6-1(2(7,8)9,3(10,11)16)20-4(12,13)5(14,15)21(17,18)19/h16H,(H,17,18,19)

> <INCHI_KEY>
OGSIMMYBSZDLSX-UHFFFAOYSA-N

> <FORMULA>
C5H2F10O5S

> <MOLECULAR_WEIGHT>
364.11

> <EXACT_MASS>
363.946325968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.691148906104583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,2,2-tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
0.49519270282713207

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.7170430715241505

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2240976835443265

> <JCHEM_PKA_STRONGEST_BASIC>
-4.943022651262099

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
41.1935

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2-tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1,2,2-tetrafluoro-2-[(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)oxy]ethane-1-sulfonic acid

$$$$