Mrv1652306031609292D          

 55 54  0  0  0  0            999 V2000
    2.2879   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    4.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.3459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    1.2658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -1.5518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -2.6320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    2.0759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    1.0263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    3.0531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    2.9696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    1.8894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -2.1755    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -3.2556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -3.3392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    1.2658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    2.3154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    0.7562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    3.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    4.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    4.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    3.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    4.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    4.1445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35 25  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 26  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 27  1  0  0  0  0
 42 27  1  0  0  0  0
 43 18  2  0  0  0  0
 44 20  2  0  0  0  0
 45 21  2  0  0  0  0
 49  8  1  0  0  0  0
 49 11  1  0  0  0  0
 50  9  1  0  0  0  0
 50 12  1  0  0  0  0
 51 10  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 52 18  1  0  0  0  0
 53 15  1  0  0  0  0
 53 20  1  0  0  0  0
 54 16  1  0  0  0  0
 54 21  1  0  0  0  0
 55 19  1  0  0  0  0
 55 46  1  0  0  0  0
 55 47  2  0  0  0  0
 55 48  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045604

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(COCC(F)(F)C(F)(F)F)OC(=O)CC(C(C(=O)OC(CC)COCC(F)(F)C(F)(F)F)S(O)(=O)=O)C(=O)OC(CC)COCC(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C27H35F15O12S/c1-4-14(8-49-11-22(28,29)25(34,35)36)52-18(43)7-17(20(44)53-15(5-2)9-50-12-23(30,31)26(37,38)39)19(55(46,47)48)21(45)54-16(6-3)10-51-13-24(32,33)27(40,41)42/h14-17,19H,4-13H2,1-3H3,(H,46,47,48)

> <INCHI_KEY>
WWJLFXJBYQZNEB-UHFFFAOYSA-N

> <FORMULA>
C27H35F15O12S

> <MOLECULAR_WEIGHT>
868.6

> <EXACT_MASS>
868.160970186

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.09206942056514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-dioxo-3-[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl carboxy]-1,5-bis({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy})pentane-2-sulfonic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
6.649707659

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.197092386765163

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1660842959126025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708985364103468

> <JCHEM_POLAR_SURFACE_AREA>
160.95999999999995

> <JCHEM_REFRACTIVITY>
148.9782000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dioxo-3-[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl carboxy]-1,5-bis({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy})pentane-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6,14-diethyl-1,1,1,2,2,18,18,19,19,19-decafluoro-8,12-dioxo-10-({[1-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl]oxy}carbonyl)-4,7,13,16-tetraoxanonadecane-9-sulfonic acid

$$$$