Mrv1572004191602272D          

 19 18  0  0  0  0            999 V2000
    2.1434    1.2375    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
   -0.7145   -1.2375    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
    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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    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
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  2  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008703

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7H9F6O5P/c1-16-5(14)2-19(15,17-3-6(8,9)10)18-4-7(11,12)13/h2-4H2,1H3

> <INCHI_KEY>
PVSJXEDBEXYLML-UHFFFAOYSA-N

> <FORMULA>
C7H9F6O5P

> <MOLECULAR_WEIGHT>
318.108

> <EXACT_MASS>
318.009179366

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.526502343762473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.471661412

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.703739519692874

> <JCHEM_PKA_STRONGEST_BASIC>
-7.131077147720042

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
48.2679

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alkyl phosphonate (generic)

> <CAS>
259111

$$$$