Terutroban
C20H22ClNO4S
165538-40-9 Copyright (C) 2024 ACS
 27 29  0  0  1  0  0  0  0  0999 V2000
    2.6673    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    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
    2.6673    0.0000    0.0000 O   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
    8.0022    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9302    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.5658    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1059    8.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    3.8501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3337    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    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 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
 20  7  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  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>
165538-40-9

> <cas.index.name>
1-Naphthalenepropanoic acid, 6-[[(4-chlorophenyl)sulfonyl]amino]-5,6,7,8-tetrahydro-2-methyl-, (6R)-

> <molecular.formula>
C20H22ClNO4S

> <molecular.weight>
407.91

> <boiling.point.predicted>
591.818±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.389±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.596±0.10    Most Acidic Temp: 25 °C

$$$$
