23690431
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   4   1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23690431

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
308

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOCBGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAACAagkCIwBoAABACAACBCADACCAAgJUAIiAAGC4gNJiOFMxqCOCCkwBEKqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-(2,4-dichlorophenoxy)ethyl sulfate

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(2,4-dichlorophenoxy)ethyl sulfate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8Cl2O5S.Na/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);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
KISFEBPWFCGRGN-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
307.928894

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7Cl2NaO5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
309.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)OCCOS(=O)(=O)[O-].[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)Cl)OCCOS(=O)(=O)[O-].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
84

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.928894

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
4  7  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$
