3-[(Dimethylamino)sulfonyl]-4-[(8,8,8-trifluorooctyl)amino]benzoic acid
C17H25F3N2O4S
2497525-96-7 Copyright (C) 2025 ACS
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.0012    6.1601    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0012    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    5.3901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5683    5.9538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1083    3.2864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
2497525-96-7

> <ca.index.name>
Benzoic acid, 3-[(dimethylamino)sulfonyl]-4-[(8,8,8-trifluorooctyl)amino]-

> <molecular.formula>
C17H25F3N2O4S

> <smiles.canonical>
O=C(O)C1=CC=C(NCCCCCCCC(F)(F)F)C(=C1)S(=O)(=O)N(C)C

> <molecular.weight>
410.45

> <boiling.point.predicted>
521.289±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.287±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.251±0.10    Most Acidic Temp: 25 °C

$$$$
