4′-[(Dipropylamino)sulfonyl][1,1′-biphenyl]-4-butanoic acid
C22H29NO4S
2757333-37-0 Copyright (C) 2025 ACS
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.6200    4.0011    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0800    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0200    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    4.0011    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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  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
 14 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <cas.rn>
2757333-37-0

> <ca.index.name>
[1,1′-Biphenyl]-4-butanoic acid, 4′-[(dipropylamino)sulfonyl]-

> <molecular.formula>
C22H29NO4S

> <smiles.canonical>
O=C(O)CCCC1=CC=C(C=C1)C=2C=CC(=CC2)S(=O)(=O)N(CCC)CCC

> <molecular.weight>
403.54

> <boiling.point.predicted>
567.098±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.164±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.740±0.10    Most Acidic Temp: 25 °C

$$$$
