Mrv1572004251606422D          

 34 32  0  0  0  0            999 V2000
    1.7537    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    3.0020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662    1.5730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -2.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    2.5895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.1605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -1.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -1.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    3.1125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    3.4145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    1.9855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -4.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -3.4875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -3.4875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    2.1770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    0.7480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -1.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -1.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.6375    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8022    1.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    1.0500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  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  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
 32  7  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  2  0  0  0  0
 33  8  1  0  0  0  0
 33 27  1  0  0  0  0
 33 30  2  0  0  0  0
 33 31  2  0  0  0  0
M  CHG  2  27  -1  34   1
M  END
> <DATABASE_ID>
CHEM009810

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8F18NO4S2.K/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22;/q-1;+1

> <INCHI_KEY>
XESFGOBWYAMCMB-UHFFFAOYSA-N

> <FORMULA>
C8F18KNO4S2

> <MOLECULAR_WEIGHT>
619.28

> <EXACT_MASS>
618.86183826

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.559053227525126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 1,1,1,2,2,3,3,4,4-nonafluoro-4-{[(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonyl)azanidyl]sulfonyl}butane

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.1236588229999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.021997013766648976

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
61.98460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 1,1,1,2,2,3,3,4,4-nonafluoro-4-[(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonyl)azanidylsulfonyl]butane

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl]-, potassium salt (1:1)

> <CAS>
129135-87-1

$$$$