70637351
  -OEChem-04262416212D

 32 33  0     0  0  0  0  0  0999 V2000
    5.9641    2.9510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAJAAAAAAAAAAAAAAABIAAAAAAAwAAAAAAAAAAABAAAAGgAAACAADASAmAAyBoAAARCAQiBCAIACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-pentylphenoxy)-1,3,2,4lambda5-dioxathiaphosphetane 4-oxide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-pentylphenoxy)-1,3,2,4lambda5-dioxathiaphosphetane 4-oxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-pentylphenoxy)-1,3,2,4&lambda;<SUP>5</SUP>-dioxathiaphosphetane 4-oxide

> <PUBCHEM_IUPAC_NAME>
4-(4-pentylphenoxy)-1,3,2,4lambda5-dioxathiaphosphetane 4-oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-pentylphenoxy)-1,3,2,4lambda5-dioxathiaphosphetane 4-oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-amylphenoxy)-1,3,2,4lambda5-dioxathiaphosphetane 4-oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15O4PS/c1-2-3-4-5-10-6-8-11(9-7-10)13-16(12)14-17-15-16/h6-9H,2-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WHPVJEUDOUVUGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
274.04286713

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15O4PS

> <PUBCHEM_MOLECULAR_WEIGHT>
274.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC=C(C=C1)OP2(=O)OSO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC=C(C=C1)OP2(=O)OSO2

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.04286713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  16  8
13  17  8
15  16  8
15  17  8

$$$$