Mrv1572004221604002D          

 30 28  0  0  0  0            999 V2000
    5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 K   0  3  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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 29  8  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  CHG  2  26  -1  30   1
M  END
> <DATABASE_ID>
CHEM017500

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].[O-]S(=O)(=O)C(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/C8HF17O3S.K/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;/h(H,26,27,28);/q;+1/p-1

> <INCHI_KEY>
WFRUBUQWJYMMRQ-UHFFFAOYSA-M

> <FORMULA>
C8F17KO3S

> <MOLECULAR_WEIGHT>
538.22

> <EXACT_MASS>
537.8933753

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.22879174440009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium heptadecafluorooctane-1-sulfonate

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.429827898999999

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3242529245571655

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
49.85720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium perfluorooctane sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
PFOS-K

> <CAS>
2795-39-3

> <SYNONYMS>
potassium heptadecafluorooctane-1-sulfonate

$$$$