Mrv1652306031606092D          

 65 64  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    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
    2.1434    5.3625    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
    2.1434    4.5375    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
    2.8579    9.9000    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
    2.8579   10.7250    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
    2.8579    9.0750    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
    2.8579   11.5500    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
    2.8579    8.2500    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
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   -0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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
    2.0329    9.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    9.9000    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
    2.0329   10.7250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   10.7250    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
    2.0329    9.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    9.0750    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   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   11.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   11.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    8.2500    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
    2.8579   13.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   12.3750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   12.3750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    7.4250    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
    2.8579    5.7750    0.0000 N   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
    0.6039    3.3000    0.0000 O   0  0  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
    2.0329    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    6.6000    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
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 S   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
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 36 15  1  0  0  0  0
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 38 16  1  0  0  0  0
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 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
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 47 20  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 50 21  1  0  0  0  0
 51 22  1  0  0  0  0
 52 22  1  0  0  0  0
 53  3  1  0  0  0  0
 53  5  1  0  0  0  0
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 54  6  1  0  0  0  0
 61  7  1  0  0  0  0
 62  8  1  0  0  0  0
 63 55  1  0  0  0  0
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 64 57  2  0  0  0  0
 64 58  2  0  0  0  0
 65 22  1  0  0  0  0
 65 54  1  0  0  0  0
 65 59  2  0  0  0  0
 65 60  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013721

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CCOP(O)(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)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/C22H19F30N2O8PS2/c1-3-53(64(57,58)21(49,50)17(39,40)13(31,32)9(23,24)11(27,28)15(35,36)19(43,44)45)5-7-61-63(55,56)62-8-6-54(4-2)65(59,60)22(51,52)18(41,42)14(33,34)10(25,26)12(29,30)16(37,38)20(46,47)48/h3-8H2,1-2H3,(H,55,56)

> <INCHI_KEY>
YCAARETZDBIMDL-UHFFFAOYSA-N

> <FORMULA>
C22H19F30N2O8PS2

> <MOLECULAR_WEIGHT>
1104.45

> <EXACT_MASS>
1103.984139816

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.35847774465863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
9.309706383333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9161768365449365

> <JCHEM_POLAR_SURFACE_AREA>
130.52

> <JCHEM_REFRACTIVITY>
144.45510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethoxy]phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ammonium bis(2-{ethyl[(pentadecafluoroheptyl)sulfonyl]amino}ethyl) phosphate

> <CAS>
67939-97-3

> <TYPES>
PFAS

$$$$