3-Methyl-5-[[(2-phenylethyl)amino]sulfonyl]-2-benzofurancarboxylic acid
C18H17NO5S
898211-21-7 Copyright (C) 2024 ACS
 25 27  0  0  0  0  0  0  0  0999 V2000
    2.7393    4.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6810    3.0801    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.0147    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4510    1.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    4.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3484    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3495    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6832    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3495    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6832    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <cas.rn>
898211-21-7

> <cas.index.name>
2-Benzofurancarboxylic acid, 3-methyl-5-[[(2-phenylethyl)amino]sulfonyl]-

> <molecular.formula>
C18H17NO5S

> <molecular.weight>
359.40

> <boiling.point.predicted>
584.351±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.367±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.503±0.30    Most Acidic Temp: 25 °C

$$$$
