Mrv1652306031607472D          

 55 54  0  0  0  0            999 V2000
    0.0809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.1086    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
    4.0954    2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    3.5211    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
    4.5079    3.0789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.9039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.9336    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
    4.9204    3.7934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    4.6184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    4.3461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.5079    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.3329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    4.7586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    5.2224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    6.0474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    6.2980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    5.1711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.0638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    5.9368    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    6.7618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.1730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
 44 22  1  0  0  0  0
 45 23  1  0  0  0  0
 46 23  1  0  0  0  0
 47 23  1  0  0  0  0
 48 24  1  0  0  0  0
 49 24  1  0  0  0  0
 50 24  1  0  0  0  0
 51  5  1  0  0  0  0
 51  6  1  0  0  0  0
 51  7  1  0  0  0  0
 52  8  1  0  0  0  0
 53  9  1  0  0  0  0
 54 10  1  0  0  0  0
 54 12  1  0  0  0  0
 55 11  1  0  0  0  0
 55 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014766

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCN(CCO)CCO)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H25F26NO2S2/c1-12(2-5-51(6-8-52)7-9-53,54-10-3-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)55-11-4-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h52-53H,2-11H2,1H3

> <INCHI_KEY>
PQSVAZSOMXXRKK-UHFFFAOYSA-N

> <FORMULA>
C24H25F26NO2S2

> <MOLECULAR_WEIGHT>
917.55

> <EXACT_MASS>
917.091153635

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.46616089421616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]butyl}(2-hydroxyethyl)amino)ethan-1-ol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
10.38532062

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.894400733654127

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.292037273078677

> <JCHEM_PKA_STRONGEST_BASIC>
8.70803794480191

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
137.50670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]butyl}(2-hydroxyethyl)amino)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4-Bis[(.gamma.-.omega.-perfluoro-C8-20-alkyl)thio]valeric acid diethanolamine salt

> <CAS>
71608-61-2

> <SYNONYMS>
2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]butyl}(2-hydroxyethyl)amino)ethan-1-ol

$$$$