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3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one
3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one ID: AN-41695
CAS:56-72-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(c2c(oc1=O)cc(OP(=S)(OCC)OCC)cc2)C	2871
FORMULA: C14H16ClO5PS
MASS: 362.7656
EXACT MASS: 362.0144589
INTERATOMIC DISTANCES

             Cl   1      S   2      P   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    5.6720     0.0000 
   P   3    6.3175     1.0000     0.0000 
   O   4    5.6381     1.4142     0.9999     0.0000 
   O   5    2.6457     4.1254     4.4234     3.5303     0.0000 
   O   6    7.0736     1.4142     1.0001     2.0000     5.3545     0.0000 
   O   7    7.0464     2.0000     1.0000     1.4142     4.9107     1.4142 
   O   8    2.0000     5.7908     6.1483     5.2623     1.7320     7.0649 
   C   9    2.6458     3.0396     3.6784     3.0693     1.7321     4.4319 
   C  10    3.0000     3.1496     3.5321     2.7152     1.0001     4.4249 
   C  11    1.7320     3.9568     4.6558     4.0693     2.0000     5.3660 
   C  12    4.6536     1.5060     1.7320     1.0000     2.7088     2.6458 
   C  13    4.0415     2.5450     2.6864     1.7702     1.7603     3.6470 
   C  14    3.4922     2.2512     3.0659     2.7152     2.6903     3.6644 
   C  15    4.4241     1.2485     2.0245     1.7701     3.0694     2.6579 
   C  16    1.0000     4.7702     5.3634     4.6529     1.7320     6.1550 
   C  17    2.0000     4.2398     5.0726     4.6484     3.0000     5.6441 
   C  18    1.7320     4.8410     5.2642     4.4273     1.0000     6.1500 
   C  19    6.9369     2.6458     1.7320     1.5059     4.5684     2.3942 
   C  20    8.0105     2.3942     1.7321     2.6458     6.1479     1.0000 
   C  21    8.7915     3.1196     2.6458     3.6055     7.0640     1.7320 
   C  22    7.8014     3.6055     2.6457     2.5036     5.3310     3.1196 
   H  23    4.3807     2.9321     2.8754     1.8859     1.8710     3.8704 
   H  24    3.5458     2.5187     3.4292     3.2148     3.1812     3.8967 
   H  25    4.9366     0.8556     1.8116     1.8858     3.6893     2.2377 
   H  26    1.4955     4.8164     5.6187     5.1351     3.0634     6.2266 
   H  27    2.3715     4.5186     5.4083     5.0736     3.6200     5.8956 
   H  28    2.5558     3.6773     4.5456     4.1970     3.0634     5.0705 
   H  29    8.5001     2.9527     2.1829     2.9967     6.5269     1.5968 
   H  30    7.7271     2.2715     1.4156     2.1997     5.7298     1.0812 
   H  31    6.7273     2.9967     2.1828     1.6768     4.2509     2.9527 
   H  32    6.3322     2.1997     1.4155     0.9207     4.0111     2.2716 
   H  33    8.1135     3.5086     2.5120     2.6112     5.7231     2.7933 
   H  34    8.3525     4.2101     3.2379     3.1229     5.8398     3.6355 
   H  35    7.5275     3.8024     2.9083     2.5468     4.9853     3.5257 
   H  36    8.4370     2.7933     2.5122     3.5086     6.8564     1.5201 
   H  37    9.2969     3.6354     3.2380     4.2100     7.6425     2.2900 
   H  38    9.1743     3.5256     2.9083     3.8023     7.3183     2.1114 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    6.6386     0.0000 
   C   9    4.4523     3.0000     0.0000 
   C  10    4.1270     2.6458     1.0000     0.0000 
   C  11    5.4495     2.6457     1.0001     1.7321     0.0000 
   C  12    2.3942     4.4241     2.0693     1.8001     3.0694     0.0000 
   C  13    3.1555     3.4922     1.7760     1.0416     2.6902     1.0416 
   C  14    3.9664     4.0415     1.0416     1.7761     1.7603     1.8002 
   C  15    2.9392     4.6536     1.8001     2.0693     2.7088     1.0416 
   C  16    6.0646     1.7320     1.7321     2.0000     1.0000     3.6767 
   C  17    5.9572     3.4641     1.7321     2.6458     1.0000     3.6691 
   C  18    5.8300     1.0000     2.0000     1.7321     1.7320     3.5322 
   C  19    1.0000     6.2516     4.4769     3.9400     5.4689     2.4494 
   C  20    1.5060     7.8760     5.3647     5.2642     6.3192     3.4641 
   C  21    2.5036     8.7830     6.1555     6.1494     7.0746     4.3589 
   C  22    1.7320     6.9535     5.4161     4.8041     6.3976     3.4251 
   H  23    3.1527     3.5457     2.3299     1.4558     3.1811     1.4559 
   H  24    4.3790     4.3808     1.4559     2.3300     1.8711     2.3594 
   H  25    2.7985     5.2633     2.3593     2.6893     3.2062     1.4558 
   H  26    6.4762     3.1995     2.1115     2.9083     1.1766     4.1416 
   H  27    6.3311     4.0130     2.2901     3.2380     1.6200     4.1198 
   H  28    5.4592     3.8121     1.5201     2.5121     1.1766     3.2467 
   H  29    1.6768     8.2589     5.8589     5.6838     6.8296     3.8917 
   H  30    0.9207     7.4618     5.0920     4.8901     6.0713     3.1021 
   H  31    1.5968     5.8849     4.3883     3.7343     5.3568     2.4738 
   H  32    1.0813     5.7149     3.8574     3.3408     4.8503     1.8326 
   H  33    1.5200     7.3858     5.6404     5.1161     6.6357     3.5920 
   H  34    2.2901     7.4231     6.0083     5.3637     6.9833     4.0361 
   H  35    2.1115     6.5515     5.2559     4.5557     6.2125     3.3661 
   H  36    2.6113     8.5549     5.8241     5.9094     6.7088     4.1517 
   H  37    3.1229     9.3549     6.6740     6.7145     7.5714     4.9340 
   H  38    2.5468     9.0480     6.5291     6.4403     7.4740     4.6402 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0693     0.0000 
   C  15    1.8001     1.0417     0.0000 
   C  16    3.0415     2.6799     3.5322     0.0000 
   C  17    3.5080     2.0073     3.0490     1.7320     0.0000 
   C  18    2.6799     3.0416     3.6767     1.0000     2.6457     0.0000 
   C  19    2.9025     4.2162     3.2721     5.9376     6.1178     5.5440 
   C  20    4.3988     4.6433     3.6212     7.0722     6.6333     6.9963 
   C  21    5.3322     5.3467     4.3678     7.8824     7.2887     7.8777 
   C  22    3.7636     5.2065     4.2716     6.8020     7.0840     6.3256 
   H  23    0.6200     2.6893     2.3593     3.3912     4.0532     2.8620 
   H  24    2.6893     0.6200     1.4560     2.8621     1.7865     3.3913 
   H  25    2.3593     1.4559     0.6200     4.0814     3.4079     4.2806 
   H  26    3.8566     2.5683     3.6037     1.5200     0.6200     2.5121 
   H  27    4.0563     2.3687     3.3933     2.2901     0.6200     3.2380 
   H  28    3.2417     1.4938     2.5248     2.1114     0.6200     2.9083 
   H  29    4.7670     5.1872     4.1534     7.5457     7.1878     7.4105 
   H  30    3.9699     4.4643     3.4237     6.7659     6.4711     6.6153 
   H  31    2.6970     4.2740     3.4137     5.7288     6.0834     5.2447 
   H  32    2.3101     3.6099     2.6891     5.3340     5.4994     4.9733 
   H  33    4.0776     5.3194     4.3331     7.1141     7.2575     6.7061 
   H  34    4.3276     5.8223     4.8915     7.3553     7.6875     6.8388 
   H  35    3.5316     5.1662     4.2997     6.5341     6.9618     5.9853 
   H  36    5.1637     4.9590     4.0242     7.5562     6.8561     7.6222 
   H  37    5.9218     5.8265     4.8765     8.4053     7.7321     8.4375 
   H  38    5.5650     5.7750     4.7677     8.2425     7.7467     8.1723 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.4496     0.0000 
   C  21    3.4252     0.9999     0.0000 
   C  22    1.0000     2.8754     3.7416     0.0000 
   H  23    2.7070     4.5185     5.4889     3.4640     0.0000 
   H  24    4.7205     4.8941     5.5115     5.7183     3.3093     0.0000 
   H  25    3.3133     3.2318     3.8948     4.3044     2.8788     1.6658 
   H  26    6.5770     7.2102     7.8859     7.5253     4.3573     2.3978 
   H  27    6.5646     6.8940     7.4857     7.5449     4.6200     2.0010 
   H  28    5.6892     6.0650     6.6956     6.6713     3.8261     1.1843 
   H  29    2.4739     0.6200     1.0812     2.6770     4.8173     5.4677 
   H  30    1.8327     0.6200     1.5967     2.2809     4.0293     4.7858 
   H  31    0.6199     3.0676     4.0451     1.0812     2.3829     4.8228 
   H  32    0.6200     2.5787     3.5784     1.5968     2.1748     4.1273 
   H  33    1.1766     2.3914     3.1954     0.6200     3.8537     5.7890 
   H  34    1.6200     3.2679     4.0510     0.6200     3.9874     6.3373 
   H  35    1.1766     3.4039     4.3079     0.6200     3.1491     5.7144 
   H  36    3.5921     1.1766     0.6200     4.0510     5.3873     5.0705 
   H  37    4.0362     1.6199     0.6200     4.3079     6.0954     5.9467 
   H  38    3.3661     1.1765     0.6200     3.5154     5.6571     5.9843 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.9960     0.0000 
   H  27    3.6668     0.8768     0.0000 
   H  28    2.8333     1.2400     0.8768     0.0000 
   H  29    3.8019     7.7551     7.4687     6.6299     0.0000 
   H  30    3.1270     7.0260     6.7815     5.9292     0.7971     0.0000 
   H  31    3.5612     6.4997     6.5700     5.7041     3.0871     2.4519 
   H  32    2.7856     5.9570     5.9509     5.0764     2.7434     2.0020 
   H  33    4.2764     7.7320     7.6832     6.8064     2.1175     1.8373 
   H  34    4.9207     8.1194     8.1552     7.2828     2.9699     2.7112 
   H  35    4.4200     7.3651     7.4559     6.5922     3.2586     2.7926 
   H  36    3.5042     7.4624     7.0178     6.2526     1.5201     1.7880 
   H  37    4.3707     8.3376     7.8940     7.1292     1.6309     2.2128 
   H  38    4.3392     8.3340     7.9743     7.1649     0.8923     1.6343 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    1.5200     1.7880     0.0000 
   H  34    1.6309     2.2129     0.8769     0.0000 
   H  35    0.8924     1.6344     1.2400     0.8768     0.0000 
   H  36    4.2033     3.6406     3.5527     4.4261     4.5792     0.0000 
   H  37    4.6560     4.1984     3.7417     4.5792     4.8873     0.8768 
   H  38    3.9784     3.6230     2.9272     3.7417     4.1130     1.2400 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    0.8769     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0758368895
   S   2    0.0362889344
   P   3    0.3613728050
   O   4   -0.4259565212
   O   5   -0.4210136101
   O   6   -0.3019893838
   O   7   -0.3019893838
   O   8   -0.2435347032
   C   9    0.0221293262
   C  10    0.1428684139
   C  11   -0.0145414977
   C  12    0.1331538133
   C  13    0.0235646780
   C  14   -0.0473158596
   C  15   -0.0186758405
   C  16    0.1286923421
   C  17   -0.0374217917
   C  18    0.3560906094
   C  19    0.0548038953
   C  20    0.0548038953
   C  21   -0.0410497690
   C  22   -0.0410497690
   H  23    0.0691326776
   H  24    0.0625802734
   H  25    0.0654325152
   H  26    0.0278191688
   H  27    0.0278191688
   H  28    0.0278191688
   H  29    0.0562238634
   H  30    0.0562238634
   H  31    0.0562238634
   H  32    0.0562238634
   H  33    0.0251846467
   H  34    0.0251846467
   H  35    0.0251846467
   H  36    0.0251846467
   H  37    0.0251846467
   H  38    0.0251846467


BOND ANGLES
   2    3    4   S2    P   O3     90.003
   2    3    6   S2    P   O3     89.995
   2    3    7   S2    P   O3    179.974
   4    3    6   O3    P   O3    179.974
   4    3    7   O3    P   O3     90.005
   6    3    7   O3    P   O3     89.997
   3    4   12    P   O3  Car    120.004
  10    5   18  Car   O2  Car    120.001
   3    6   20    P   O3   C3    120.001
   3    7   19    P   O3   C3    119.994
  10    9   11  Car  Car  Car    119.998
  10    9   14  Car  Car  Car    120.886
  11    9   14  Car  Car  Car    119.116
   5   10    9   O2  Car  Car    119.998
   5   10   13   O2  Car  Car    119.120
   9   10   13  Car  Car  Car    120.882
   9   11   16  Car  Car  Car    120.001
   9   11   17  Car  Car   C3    119.998
  16   11   17  Car  Car   C3    120.001
   4   12   13   O3  Car  Car    120.226
   4   12   15   O3  Car  Car    120.219
  13   12   15  Car  Car  Car    119.555
  10   13   12  Car  Car  Car    119.563
  10   13   23  Car  Car   HC    120.216
  12   13   23  Car  Car   HC    120.221
   9   14   15  Car  Car  Car    119.554
   9   14   24  Car  Car   HC    120.221
  15   14   24  Car  Car   HC    120.225
  12   15   14  Car  Car  Car    119.560
  12   15   25  Car  Car   HC    120.225
  14   15   25  Car  Car   HC    120.215
   1   16   11   Cl  Car  Car    119.999
   1   16   18   Cl  Car  Car    120.001
  11   16   18  Car  Car  Car    120.001
  11   17   26  Car   C3   HC     90.000
  11   17   27  Car   C3   HC    179.974
  11   17   28  Car   C3   HC     90.000
  26   17   27   HC   C3   HC     90.000
  26   17   28   HC   C3   HC    179.974
  27   17   28   HC   C3   HC     90.000
   5   18    8   O2  Car   O2    119.999
   5   18   16   O2  Car  Car    120.001
   8   18   16   O2  Car  Car    120.001
   7   19   22   O3   C3   C3    119.994
   7   19   31   O3   C3   HC    160.008
   7   19   32   O3   C3   HC     79.999
  22   19   31   C3   C3   HC     79.998
  22   19   32   C3   C3   HC    160.007
  31   19   32   HC   C3   HC     80.009
   6   20   21   O3   C3   C3    120.004
   6   20   29   O3   C3   HC    159.997
   6   20   30   O3   C3   HC     79.994
  21   20   29   C3   C3   HC     79.999
  21   20   30   C3   C3   HC    160.002
  29   20   30   HC   C3   HC     80.003
  20   21   36   C3   C3   HC     90.004
  20   21   37   C3   C3   HC    179.974
  20   21   38   C3   C3   HC     90.001
  36   21   37   HC   C3   HC     89.987
  36   21   38   HC   C3   HC    179.974
  37   21   38   HC   C3   HC     90.008
  19   22   33   C3   C3   HC     90.004
  19   22   34   C3   C3   HC    179.974
  19   22   35   C3   C3   HC     90.004
  33   22   34   HC   C3   HC     90.005
  33   22   35   HC   C3   HC    179.974
  34   22   35   HC   C3   HC     89.987


TORSION ANGLES
   2    3    4   12      0.026
   6    3    4   12      0.026
   7    3    4   12    179.974
   2    3    6   20    179.974
   4    3    6   20    179.974
   7    3    6   20      0.026
   2    3    7   19    179.974
   4    3    7   19      0.026
   6    3    7   19    179.974
   3    4   12   13    179.974
   3    4   12   15      0.026
  18    5   10    9      0.026
  18    5   10   13    179.974
  10    5   18    8    179.974
  10    5   18   16      0.026
   3    6   20   21    179.974
   3    6   20   29      0.026
   3    6   20   30      0.026
   3    7   19   22    179.974
   3    7   19   31      0.026
   3    7   19   32      0.026
  11    9   10    5      0.026
  11    9   10   13    179.974
  14    9   10    5    179.974
  14    9   10   13      0.026
  10    9   11   16      0.026
  10    9   11   17    179.974
  14    9   11   16    179.974
  14    9   11   17      0.026
  10    9   14   15      0.026
  10    9   14   24    179.974
  11    9   14   15    179.974
  11    9   14   24      0.026
   5   10   13   12    179.974
   5   10   13   23      0.026
   9   10   13   12      0.026
   9   10   13   23    179.974
   9   11   16    1    179.974
   9   11   16   18      0.026
  17   11   16    1      0.026
  17   11   16   18    179.974
   9   11   17   26    179.974
   9   11   17   27    180.000
   9   11   17   28      0.026
  16   11   17   26      0.026
  16   11   17   27    180.000
  16   11   17   28    179.974
   4   12   13   10    179.974
   4   12   13   23      0.026
  15   12   13   10      0.026
  15   12   13   23    179.974
   4   12   15   14    179.974
   4   12   15   25      0.026
  13   12   15   14      0.026
  13   12   15   25    179.974
   9   14   15   12      0.026
   9   14   15   25    179.974
  24   14   15   12    179.974
  24   14   15   25      0.026
   1   16   18    5    179.974
   1   16   18    8      0.026
  11   16   18    5      0.026
  11   16   18    8    179.974
   7   19   22   33      0.026
   7   19   22   34    179.974
   7   19   22   35    179.974
  31   19   22   33    179.974
  31   19   22   34      0.026
  31   19   22   35      0.026
  32   19   22   33    179.974
  32   19   22   34      0.026
  32   19   22   35      0.026
   6   20   21   36      0.026
   6   20   21   37      0.026
   6   20   21   38    179.974
  29   20   21   36    179.974
  29   20   21   37    179.974
  29   20   21   38      0.026
  30   20   21   36    179.974
  30   20   21   37    179.974
  30   20   21   38      0.026