
 3,6-dichloro-1-benzothiophene-2-carboxylic acid

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.2147    0.6946    0.0503 C   0  0  0  0  0
   -0.9869    1.3649    0.0580 C   0  0  0  0  0
    0.2362    0.6432    0.0048 C   0  0  0  0  0
    0.1638   -0.7499   -0.0549 C   0  0  0  0  0
   -1.0689   -1.4338   -0.0630 C   0  0  0  0  0
   -2.2475   -0.6899   -0.0097 C   0  0  0  0  0
   -3.7630   -1.5057   -0.0187 Cl  0  0  0  0  0
    1.7267   -1.4561   -0.1133 S   0  0  0  0  0
    2.5236    0.0572   -0.0612 C   0  0  0  0  0
    1.6073    1.0901    0.0002 C   0  0  0  0  0
    1.9979    2.7665    0.0667 Cl  0  0  0  0  0
    3.9676    0.1472   -0.0827 C   0  0  0  0  0
    4.6593    1.1543   -0.0507 O   0  0  0  0  0
    4.5798   -1.0578   -0.1465 O   0  0  0  0  0
   -3.1376    1.2673    0.0917 H   0  0  0  0  0
   -0.9768    2.4522    0.1054 H   0  0  0  0  0
   -1.0975   -2.5189   -0.1100 H   0  0  0  0  0
    5.5310   -0.8261   -0.1531 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
M  END

>  <Chemical Name>
3,6-dichloro-1-benzothiophene-2-carboxylic acid

>  <PubChem CID>
739884

>  <Formula>
C9H4Cl2O2S

>  <Molecular Weight>
247.089000

>  <IUPAC Name>
3,6-dichloro-1-benzothiophene-2-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC2=C(C=C1Cl)SC(=C2Cl)C(=O)O

>  <Isomeric SMILES>
C1=CC2=C(C=C1Cl)SC(=C2Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)

>  <InChI Key>
AAHPIJMQJAZYTM-UHFFFAOYSA-N

