
 p-Toluenesulfonamide, N-(xanthen-9-yl)-

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.6958    4.2758    3.1584 C   0  0  0  0  0
    8.2112    3.2671    2.1580 C   0  0  0  0  0
    8.1199    3.5900    0.7970 C   0  0  0  0  0
    7.6656    2.6458   -0.1261 C   0  0  0  0  0
    7.3118    1.3704    0.3137 C   0  0  0  0  0
    7.3784    1.0400    1.6706 C   0  0  0  0  0
    7.8265    1.9896    2.5889 C   0  0  0  0  0
    6.7671    0.1433   -0.8413 S   0  0  0  0  0
    5.4592   -0.2924   -0.4014 O   0  0  0  0  0
    6.9874    0.6095   -2.1922 O   0  0  0  0  0
    7.7898   -1.1351   -0.5531 N   0  0  0  0  0
    9.0671   -1.2901   -1.2607 C   0  0  0  0  0
   10.0746   -0.2002   -0.9897 C   0  0  0  0  0
   10.1406    0.9652   -1.7667 C   0  0  0  0  0
   11.0451    1.9795   -1.4459 C   0  0  0  0  0
   11.8960    1.8373   -0.3506 C   0  0  0  0  0
   11.8656    0.6664    0.4054 C   0  0  0  0  0
   10.9750   -0.3539    0.0704 C   0  0  0  0  0
   11.0575   -1.5165    0.8030 O   0  0  0  0  0
   10.5896   -2.6602    0.1961 C   0  0  0  0  0
   11.0797   -3.8761    0.6709 C   0  0  0  0  0
   10.6477   -5.0708    0.0947 C   0  0  0  0  0
    9.7214   -5.0487   -0.9489 C   0  0  0  0  0
    9.2204   -3.8325   -1.4165 C   0  0  0  0  0
    9.6555   -2.6266   -0.8465 C   0  0  0  0  0
    9.0685    5.1802    2.6672 H   0  0  0  0  0
    9.5168    3.8570    3.7494 H   0  0  0  0  0
    7.8792    4.5625    3.8282 H   0  0  0  0  0
    8.4090    4.5780    0.4462 H   0  0  0  0  0
    7.6065    2.9081   -1.1792 H   0  0  0  0  0
    7.0870    0.0507    2.0147 H   0  0  0  0  0
    7.8783    1.7285    3.6440 H   0  0  0  0  0
    7.2979   -1.9876   -0.2959 H   0  0  0  0  0
    8.8810   -1.3453   -2.3416 H   0  0  0  0  0
    9.4791    1.0991   -2.6206 H   0  0  0  0  0
   11.0773    2.8869   -2.0445 H   0  0  0  0  0
   12.5919    2.6318   -0.0950 H   0  0  0  0  0
   12.5477    0.5406    1.2412 H   0  0  0  0  0
   11.8019   -3.8921    1.4826 H   0  0  0  0  0
   11.0329   -6.0192    0.4602 H   0  0  0  0  0
    9.3837   -5.9827   -1.3925 H   0  0  0  0  0
    8.4850   -3.8304   -2.2182 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
p-Toluenesulfonamide, N-(xanthen-9-yl)-

>  <PubChem CID>
233085

>  <Formula>
C20H17NO3S

>  <Molecular Weight>
351.420000

>  <IUPAC Name>
4-methyl-N-(9H-xanthen-9-yl)benzenesulfonamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2C3=CC=CC=C3OC4=CC=CC=C24

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2C3=CC=CC=C3OC4=CC=CC=C24

>  <InChI Std. ID>
InChI=1S/C20H17NO3S/c1-14-10-12-15(13-11-14)25(22,23)21-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,20-21H,1H3

>  <InChI Key>
OZCQEUZTOAAWDK-UHFFFAOYSA-N

