3-[(3,4-Dihydro-2(1H)-isoquinolinyl)sulfonyl]benzoic acid
C16H15NO4S
327092-81-9 Copyright (C) 2024 ACS
 22 24  0  0  0  0  0  0  0  0999 V2000
    6.6685    3.0801    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.4385    4.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    1.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <cas.rn>
327092-81-9

> <cas.index.name>
Benzoic acid, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]-

> <molecular.formula>
C16H15NO4S

> <molecular.weight>
317.36

> <melting.point.experimental>
276-280 °C

> <boiling.point.predicted>
555.082±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.397±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.722±0.10    Most Acidic Temp: 25 °C

$$$$
