Mrv1652306031607082D          

 20 19  0  0  0  0            999 V2000
   -0.0000    2.4750    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    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    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    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    4.9500    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    4.1250    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 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
    0.8250    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  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  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  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 20  5  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011435

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)

> <INCHI_KEY>
ACEKLXZRZOWKRY-UHFFFAOYSA-N

> <FORMULA>
C5HF11O3S

> <MOLECULAR_WEIGHT>
350.1

> <EXACT_MASS>
349.947074859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.218488267611406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
undecafluoropentane-1-sulfonic acid

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.327899756

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3179963754949764

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
36.974900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecafluoropentane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonic acid

> <CAS>
2706-91-4

> <TYPES>
PFAS

$$$$