Mrv0541 05151210202D          
 
 29 28  0  0  0  0            999 V2000
    5.5415  -15.4911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687  -15.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856  -15.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978  -15.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122  -15.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1256  -15.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393  -15.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530  -15.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666  -15.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9804  -15.9070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658  -14.7698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055  -14.7698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780  -16.6351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176  -16.6351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924  -14.7683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320  -14.7683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057  -16.6343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5454  -16.6343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -16.6342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9729  -16.6342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4195  -14.7679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591  -14.7679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8468  -14.7678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864  -14.7678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687  -16.7505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415  -16.3308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6940  -15.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805  -16.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7075  -16.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
 10 27  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3899

> <DATABASE_NAME>
t3db

> <SMILES>
OS(=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/C8HF17O3S/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(H,26,27,28)

> <INCHI_KEY>
YFSUTJLHUFNCNZ-UHFFFAOYSA-N

> <FORMULA>
C8HF17O3S

> <MOLECULAR_WEIGHT>
500.13

> <EXACT_MASS>
499.937494073

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.562001966530374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecafluorooctane-1-sulfonic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.429827898999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3242529245571673

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
50.978900000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PFOS

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3899

> <NAME>
Perfluorooctanesulfonic acid

> <CAS>
1763-23-1

> <SYNONYMS>
1-Perfluorooctanesulfonic acid; Heptadecafluoro-1-octanesulfonic acid; Perfluorooctanesulfonate; Perfluorooctylsulfonic acid; PFOS

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

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