8701
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8701

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
302

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOABGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAagkCIwBoAABICAACBCADACCAAgJUAIiAAGC4gNJiOFMxqCOCCkwBEKqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dichlorophenoxy)ethyl hydrogen sulfate

>  <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid 2-(2,4-dichlorophenoxy)ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4-dichlorophenoxy)ethyl hydrogen sulfate

>  <PUBCHEM_IUPAC_NAME>
2-(2,4-dichlorophenoxy)ethyl hydrogen sulfate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,4-bis(chloranyl)phenoxy]ethyl hydrogen sulfate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid 2-(2,4-dichlorophenoxy)ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
HJEINPVZRDJRBY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
285.94695

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H8Cl2O5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
287.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)OCCOS(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)Cl)OCCOS(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
81.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.94695

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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  14  8
13  15  8
14  16  8
15  16  8

$$$$
