Mrv1652306031607472D          

 23 22  0  0  0  0            999 V2000
    2.1434    3.7125    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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   -1.6500    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   -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   -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   -4.1250    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   -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
    1.4289    3.3000    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19  4  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  5  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044137

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3

> <INCHI_KEY>
XMRMVBVJGSKMEN-UHFFFAOYSA-N

> <FORMULA>
C9H13F9N2O2S

> <MOLECULAR_WEIGHT>
384.26

> <EXACT_MASS>
384.055402308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.19779880653651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
1.0092352560369486

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.546421911559376

> <JCHEM_PKA_STRONGEST_BASIC>
9.206933142781075

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
61.62350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(3-(Dimethylamino)propyl)-nonafluoro-1-butanesulfonamide

> <CAS>
68555-77-1

> <TYPES>
PFAS

$$$$