Mrv1652306031606502D          

 31 30  0  0  0  0            999 V2000
    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.8375    0.0000 F   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    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 10  1  0  0  0  0
 27 10  1  0  0  0  0
 31  2  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043357

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30)

> <INCHI_KEY>
ALVYVCQIFHTIRD-UHFFFAOYSA-N

> <FORMULA>
C10H5F17O3S

> <MOLECULAR_WEIGHT>
528.18

> <EXACT_MASS>
527.968793966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.828666089654803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
5.321714007

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.612747374468822

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
59.23320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid

> <CAS>
39108-34-4

$$$$