
 MLS000080860

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.2401   -0.2710    3.7261 C   0  0  0  0  0
    1.0155    0.8894    3.6867 C   0  0  0  0  0
    2.3018    0.8520    3.1495 C   0  0  0  0  0
    2.8016   -0.3542    2.6534 C   0  0  0  0  0
    2.0384   -1.5245    2.7070 C   0  0  0  0  0
    0.7505   -1.4758    3.2394 C   0  0  0  0  0
    4.4399   -0.4221    1.9689 S   0  0  0  0  0
    4.9775    0.9288    1.9937 O   0  0  0  0  0
    5.1291   -1.4957    2.6555 O   0  0  0  0  0
    4.1626   -0.8572    0.2578 C   0  0  0  0  0
    5.4894   -0.9300   -0.4431 C   0  0  0  0  0
    6.0934    0.0805   -1.1070 C   0  0  0  0  0
    5.6256    1.4961   -1.2137 C   0  0  0  0  0
    5.7450    1.8910   -2.5698 O   0  0  0  0  0
    6.2359   -2.5213   -0.5086 S   0  0  0  0  0
    5.4827   -3.4369    0.3287 O   0  0  0  0  0
    6.4637   -2.8534   -1.9049 O   0  0  0  0  0
    7.8403   -2.2996    0.2380 C   0  0  0  0  0
    8.9415   -1.9953   -0.5722 C   0  0  0  0  0
   10.2011   -1.8328    0.0051 C   0  0  0  0  0
   10.3633   -1.9945    1.3810 C   0  0  0  0  0
    9.2717   -2.3364    2.1803 C   0  0  0  0  0
    8.0094   -2.5026    1.6089 C   0  0  0  0  0
   -0.7615   -0.2385    4.1492 H   0  0  0  0  0
    0.6184    1.8210    4.0833 H   0  0  0  0  0
    2.9024    1.7591    3.1347 H   0  0  0  0  0
    2.4385   -2.4740    2.3567 H   0  0  0  0  0
    0.1463   -2.3791    3.2871 H   0  0  0  0  0
    3.5099   -0.0937   -0.1748 H   0  0  0  0  0
    3.6198   -1.8056    0.2148 H   0  0  0  0  0
    7.0280   -0.1118   -1.6305 H   0  0  0  0  0
    6.2401    2.1559   -0.5939 H   0  0  0  0  0
    4.5811    1.6256   -0.9256 H   0  0  0  0  0
    6.6749    2.1325   -2.7188 H   0  0  0  0  0
    8.8310   -1.8898   -1.6491 H   0  0  0  0  0
   11.0586   -1.5889   -0.6174 H   0  0  0  0  0
   11.3454   -1.8693    1.8309 H   0  0  0  0  0
    9.4039   -2.4810    3.2500 H   0  0  0  0  0
    7.1752   -2.7955    2.2420 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
MLS000080860

>  <PubChem CID>
5389617

>  <Formula>
C16H16O5S2

>  <Molecular Weight>
352.419000

>  <IUPAC Name>
(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)CC(=CCO)S(=O)(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)C/C(=C/CO)/S(=O)(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C16H16O5S2/c17-12-11-16(23(20,21)15-9-5-2-6-10-15)13-22(18,19)14-7-3-1-4-8-14/h1-11,17H,12-13H2/b16-11-

>  <InChI Key>
AIAKDUWZCKEZRU-WJDWOHSUSA-N

