Mrv1652306031607482D          

 35 34  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 30  5  1  0  0  0  0
 31  6  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 32 26  2  0  0  0  0
 32 30  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  2  0  0  0  0
 33 31  1  0  0  0  0
 34  3  1  0  0  0  0
 34  7  1  0  0  0  0
 35  4  1  0  0  0  0
 35  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044147

> <DATABASE_NAME>
chemdb

> <SMILES>
OP(O)(=O)OCC(COP(O)(O)=O)(CSCCC(F)(F)C(F)(F)F)CSCCC(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H20F10O8P2S2/c14-10(15,12(18,19)20)1-3-34-7-9(5-30-32(24,25)26,6-31-33(27,28)29)8-35-4-2-11(16,17)13(21,22)23/h1-8H2,(H2,24,25,26)(H2,27,28,29)

> <INCHI_KEY>
RRRKUEQTSCNVJD-UHFFFAOYSA-N

> <FORMULA>
C13H20F10O8P2S2

> <MOLECULAR_WEIGHT>
620.35

> <EXACT_MASS>
619.991515578

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.06208382785866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
3.935566852666666

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0587804467938335

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4544655017280297

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
104.07089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonic acid

$$$$