2-[(Nonylsulfonyl)amino]benzoic acid
C16H25NO4S
1158383-34-6 Copyright (C) 2024 ACS
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0012    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6687    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    4.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  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>
1158383-34-6

> <cas.index.name>
Benzoic acid, 2-[(nonylsulfonyl)amino]-

> <molecular.formula>
C16H25NO4S

> <molecular.weight>
327.44

> <melting.point.experimental>
122-124 °C

> <boiling.point.predicted>
476.764±47.00 °C    Press: 760.00 Torr

> <density.predicted>
1.193±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.330±0.36    Most Acidic Temp: 25 °C

$$$$
