Mrv1652306031607462D          

 26 25  0  0  0  0            999 V2000
    2.1434    0.4125    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22  7  2  0  0  0  0
 25  5  1  0  0  0  0
 25  7  1  0  0  0  0
 26 11  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044135

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CCOC(=O)C(C)=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H12F9NO4S/c1-6(2)7(22)25-5-4-21(3)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h1,4-5H2,2-3H3

> <INCHI_KEY>
BEIWUHUHJDEMQO-UHFFFAOYSA-N

> <FORMULA>
C11H12F9NO4S

> <MOLECULAR_WEIGHT>
425.27

> <EXACT_MASS>
425.034332511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.932223190768113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(N-methyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.6359334539999995

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.83491129031142

> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001

> <JCHEM_REFRACTIVITY>
68.08430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(N-methyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, 2-methyl-, 2-(methyl((nonafluorobutyl)sulfonyl)amino)ethyl ester

> <CAS>
67584-59-2

$$$$