Tienilic acid
C13H8Cl2O4S
40180-04-9 Copyright (C) 2025 ACS
 20 21  0  0  0  0  0  0  0  0999 V2000
    2.6217    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    5.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    6.4385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    6.4385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7818    3.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8619    3.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8619    1.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    5.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    5.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.0306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <cas.rn>
40180-04-9

> <ca.index.name>
Acetic acid, 2-[2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]-

> <molecular.formula>
C13H8Cl2O4S

> <smiles.canonical>
O=C(O)COC1=CC=C(C(=O)C=2SC=CC2)C(Cl)=C1Cl

> <molecular.weight>
331.17

> <melting.point.experimental>
149 °C

> <boiling.point.predicted>
534.570±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.533±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.791±0.10    Most Acidic Temp: 25 °C

$$$$
