Mrv1652306031607482D          

 24 23  0  0  0  0            999 V2000
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    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  3  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   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
    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
 21 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  RAD  1  23   2
M  END
> <DATABASE_ID>
CHEM044149

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(O)CCCNS([O])([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H14F9N2O3S/c1-20(2,21)5-3-4-19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h19,21H,3-5H2,1-2H3

> <INCHI_KEY>
VMBUDJJJCUKMMD-UHFFFAOYSA-N

> <FORMULA>
C9H14F9N2O3S

> <MOLECULAR_WEIGHT>
401.27

> <EXACT_MASS>
401.05814196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.448042237014054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({[3-(hydroxydimethylazaniumyl)propyl]amino}(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-lambda4-sulfanyl)oxidanyl

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.3413233441949208

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.815645630137073

> <JCHEM_PKA_STRONGEST_BASIC>
7.762731057223758

> <JCHEM_POLAR_SURFACE_AREA>
55.31999999999999

> <JCHEM_REFRACTIVITY>
75.40499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[3-(hydroxydimethylammonio)propyl]amino}(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-lambda4-sulfanyl)oxidanyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1,2,2,3,3,4,4-octafluoro-4-[(hydroxyamino)-$l^{2}-fluoranyl]-N-[3-(hydroxydimethylamino)propyl]butane-1-sulfonamide

> <CAS>
179005-06-2

$$$$