Mrv1572004221604002D          

 14 13  0  0  0  0            999 V2000
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    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
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    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
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017494

> <DATABASE_NAME>
chemdb

> <SMILES>
CCS(=O)(=O)CCSP(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3

> <INCHI_KEY>
PZIRJMYRYORVIT-UHFFFAOYSA-N

> <FORMULA>
C6H15O5PS2

> <MOLECULAR_WEIGHT>
262.27

> <EXACT_MASS>
262.009852929

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.418142910248633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
-0.43128933466666697

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.178843422231992

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
57.441100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl [2-(ethanesulfonyl)ethyl]sulfanylphosphonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Demeton-S-methylsulphon

> <CAS>
17040-19-6

> <SYNONYMS>
Demeton-S-methyl-sulfone; dimethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate

$$$$