Mrv1652306031607442D          

 37 36  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    3.3000    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
    0.7145    2.0625    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
   -0.0000   -3.3000    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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    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
   -0.0000   -6.6000    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
   -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
   -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
   -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
   -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
   -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
   -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
   -0.0000   -7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.6000    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    2.4750    0.0000 O   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
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  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  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 13  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 14  1  0  0  0  0
 32  3  1  0  0  0  0
 32  5  1  0  0  0  0
 33  6  2  0  0  0  0
 36  4  1  0  0  0  0
 36  6  1  0  0  0  0
 37 14  1  0  0  0  0
 37 32  1  0  0  0  0
 37 34  2  0  0  0  0
 37 35  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010746

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F17NO4S/c1-3-32(5-6(33)36-4-2)37(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3-5H2,1-2H3

> <INCHI_KEY>
LMUUXHHNCDERBQ-UHFFFAOYSA-N

> <FORMULA>
C14H12F17NO4S

> <MOLECULAR_WEIGHT>
613.29

> <EXACT_MASS>
613.021557815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.36532918057833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.639797357000001

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.225769413582908

> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001

> <JCHEM_REFRACTIVITY>
82.65860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate

> <CAS>
1869-77-8

> <SYNONYMS>
Ethyl N-ethyl-N-((heptadecafluorooctyl)sulfonyl)glycinate

> <TYPES>
PFAS

$$$$