EDANS
C12H14N2O3S
50402-56-7 Copyright (C) 2025 ACS
 18 19  0  0  0  0  0  0  0  0999 V2000
    8.0022    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1037    4.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    1.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 O   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
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   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
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <cas.rn>
50402-56-7

> <ca.index.name>
1-Naphthalenesulfonic acid, 5-[(2-aminoethyl)amino]-

> <molecular.formula>
C12H14N2O3S

> <smiles.canonical>
O=S(=O)(O)C=1C=CC=C2C(=CC=CC21)NCCN

> <molecular.weight>
266.32

> <density.predicted>
1.432±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-0.366±0.40    Most Acidic Temp: 25 °C

$$$$
