Mrv1652306031609192D          

 25 24  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   -0.8250    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   -2.8875    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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -6.1875    0.0000 F   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  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  7  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 25  2  1  0  0  0  0
 25  9  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045470

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H4ClF13O2S/c9-25(23,24)2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2

> <INCHI_KEY>
NDBZVZPOTNLWLU-UHFFFAOYSA-N

> <FORMULA>
C8H4ClF13O2S

> <MOLECULAR_WEIGHT>
446.61

> <EXACT_MASS>
445.9412944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.71777946230006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl chloride

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.68582489

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
53.46890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonyl chloride

> <CAS>
27619-89-2

> <TYPES>
PFAS

$$$$