Mrv1652306031607472D          

 21 20  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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    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   -4.1250    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
   -0.8250   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    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
    0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    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
    0.0000    0.8250    0.0000 N   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
  3  2  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  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  0  0  0  0
 21  6  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013926

> <DATABASE_NAME>
chemdb

> <SMILES>
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6H4F11NO2S/c1-18-21(19,20)6(16,17)4(11,12)2(7,8)3(9,10)5(13,14)15/h18H,1H3

> <INCHI_KEY>
BKKNDZBSSSAGIB-UHFFFAOYSA-N

> <FORMULA>
C6H4F11NO2S

> <MOLECULAR_WEIGHT>
363.15

> <EXACT_MASS>
362.97870934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.588552380914948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-methylpentane-1-sulfonamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.976699874666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4714278330457513

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
43.40700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-methylpentane-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-methylpentane-1-sulfonamide

> <CAS>
68298-13-5

> <SYNONYMS>
Undecafluoro-N-methyl-1-pentanesulfonamide

> <TYPES>
PFAS

$$$$