Mrv1572004191602132D          

 19 19  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -0.0000    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    0.8250    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
    0.7145    2.0625    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    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
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008071

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C(SP(=S)(OC)OC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3

> <INCHI_KEY>
XAMUDJHXFNRLCY-UHFFFAOYSA-N

> <FORMULA>
C12H17O4PS2

> <MOLECULAR_WEIGHT>
320.36

> <EXACT_MASS>
320.030588373

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.172854037451646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-2-phenylacetate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.3640582676666657

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.257592203169404

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
82.49320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elsan

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenthoate

> <CAS>
254642

> <SYNONYMS>
ethyl 2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-2-phenylacetate

$$$$