Mrv1652306031607432D          

 40 39  0  0  0  0            999 V2000
    5.1118   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  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 10  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  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  6  1  0  0  0  0
 35  7  1  0  0  0  0
 36  9  2  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 40 17  1  0  0  0  0
 40 35  1  0  0  0  0
 40 37  2  0  0  0  0
 40 38  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012150

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)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/C17H16F17NO4S/c1-3-5-6-35(7-8-39-9(36)4-2)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4H,2-3,5-8H2,1H3

> <INCHI_KEY>
AQQNNAXBGPWALO-UHFFFAOYSA-N

> <FORMULA>
C17H16F17NO4S

> <MOLECULAR_WEIGHT>
653.35

> <EXACT_MASS>
653.052857944

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.572001665917306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-butyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)ethyl prop-2-enoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
7.366852836666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.782833448159408

> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001

> <JCHEM_REFRACTIVITY>
96.27280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(N-butyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)ethyl prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(N-Butylamino)-4,6-dichlorotriazine

> <CAS>
383-07-3

> <SYNONYMS>
2-(Butyl((heptadecafluorooctyl)sulfonyl)amino)ethyl acrylate

> <TYPES>
PFAS

$$$$