Mrv0541 08291400292D          

 29 28  0  0  0  0            999 V2000
   -0.0000    4.1250    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    4.9500    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    5.7750    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    6.6000    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    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    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
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    0.8250    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
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 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 29  8  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002962

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)

> <INCHI_KEY>
RRRXPPIDPYTNJG-UHFFFAOYSA-N

> <FORMULA>
C8H2F17NO2S

> <MOLECULAR_WEIGHT>
499.145

> <EXACT_MASS>
498.953478488

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.948250186370746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecafluorooctane-1-sulfonamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.854951952

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.366319958602696

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
52.51430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorooctanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4002

> <NAME>
Perfluorooctane sulfonamide

> <CAS>
754-91-6

> <SYNONYMS>
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonamide; heptadecafluorooctane-1-sulfonamide; Perfluorooctane sulfonamide (PFOSA); Perfluorooctane sulphonamide; Perfluorooctanesulfonamide; PFOSA

> <TYPES>
Organic Compound; Organofluoride; Amide; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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