Mrv1572004251604422D          

 20 20  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    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   -0.4125    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
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    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
   -0.7145   -2.0625    0.0000 O   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
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  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
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008263

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)

> <INCHI_KEY>
LUQMWGMGWJEGAT-UHFFFAOYSA-N

> <FORMULA>
C13H22NO4PS

> <MOLECULAR_WEIGHT>
319.36

> <EXACT_MASS>
319.100716364

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.72473102197662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[ethoxy(4-methanesulfinyl-3-methylphenoxy)phosphoryl](propan-2-yl)amine

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.4196031516666676

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.408677547553342

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.53849556598174

> <JCHEM_PKA_STRONGEST_BASIC>
-8.1354979508239

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
83.145

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[ethoxy(4-methanesulfinyl-3-methylphenoxy)phosphoryl](isopropyl)amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenamiphos sulfoxide

> <CAS>
31972-43-7

> <SYNONYMS>
Fenamiphos-sulfoxide

$$$$