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Tribenuron methyl |
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ID: API-29034 CAS:101200-48-0 Supplier:APIchem SMILES:S(=O)(=O)(NC(=O)N(c1nc(nc(OC)n1)C)C)c1c(cccc1)C(=O)OC ChemMol.com FORMULA: C15H17N5O6S
MASS: 395.3904
EXACT MASS: 395.0899543
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
S 1 0.0000
O 2 1.0000 0.0000
O 3 1.0000 2.0000 0.0000
O 4 3.0000 3.8982 2.1918 0.0000
O 5 2.0000 1.2393 2.9094 5.0001 0.0000
O 6 1.7321 2.7321 0.7321 1.7320 3.6056 0.0000
O 7 6.0828 5.7275 6.5724 8.7178 4.5826 7.0000
N 8 1.0000 1.4142 1.4142 3.6056 1.7321 2.0000
N 9 2.6457 2.5036 3.1196 5.2915 1.7321 3.6056
N 10 3.6056 2.9671 4.3814 6.5575 1.7320 5.0001
N 11 4.3589 4.0664 4.8440 7.0000 3.0000 5.2916
N 12 5.2915 4.6981 5.9940 8.1854 3.4641 6.5575
C 13 1.0000 1.4142 1.4142 2.6458 2.6458 2.0000
C 14 1.7320 2.3942 1.5060 1.7321 3.6056 1.7321
C 15 1.7320 1.5060 2.3942 3.4641 2.6458 3.0000
C 16 2.6457 3.1196 2.5036 2.0000 4.3589 2.6458
C 17 1.7320 1.5060 2.3942 4.5826 1.0001 3.0000
C 18 2.6457 2.5036 3.1196 3.6055 3.6056 3.6056
C 19 3.0000 3.1623 3.1623 3.0000 4.3589 3.4641
C 20 2.0000 2.9094 1.2393 1.0000 4.0001 1.0000
C 21 3.4641 3.0880 4.0576 6.2450 2.0000 4.5827
C 22 3.0000 3.1623 3.1623 5.1962 2.6458 3.4641
C 23 4.5826 3.8822 5.3785 7.5499 2.6457 6.0000
C 24 5.1962 4.7753 5.7616 7.9373 3.6055 6.2450
C 25 5.0000 4.1641 5.8873 8.0000 2.9999 6.5575
C 26 3.6055 4.5747 2.6593 1.0000 5.5678 2.0000
C 27 6.9282 6.4863 7.4785 9.6437 5.2915 7.9373
H 28 1.4158 2.0194 1.3894 3.4849 2.2901 1.7733
H 29 1.8397 1.2564 2.6815 4.0131 2.2146 3.3533
H 30 3.1408 3.6974 2.8388 1.7732 4.9341 2.8292
H 31 3.1408 2.8388 3.6974 4.2101 3.8242 4.2101
H 32 3.6200 3.7556 3.7556 3.3533 4.9340 4.0131
H 33 3.5505 3.6036 3.7717 5.8161 2.9083 4.0841
H 34 3.3533 3.6494 3.3422 5.2330 3.2380 3.5192
H 35 2.4825 2.7898 2.5579 4.5762 2.5121 2.8442
H 36 4.4738 3.6021 5.3903 7.4695 2.4824 6.0780
H 37 5.3371 4.4442 6.2625 8.3274 3.3533 6.9531
H 38 5.5456 4.7406 6.4057 8.5425 3.5504 7.0589
H 39 3.1879 4.1798 2.2033 1.1766 5.1006 1.4955
H 40 4.0601 5.0484 3.0793 1.6199 5.9770 2.3715
H 41 4.0750 5.0154 3.1714 1.1766 6.0625 2.5557
H 42 6.6400 6.1271 7.2552 9.4387 4.9081 7.7565
H 43 7.4716 6.9873 8.0515 10.2247 5.7744 8.5255
H 44 7.2581 6.8827 7.7452 9.8833 5.7166 8.1613
O 7 N 8 N 9 N 10 N 11 N 12
------------------------------------------------------------------
O 7 0.0000
N 8 5.1962 0.0000
N 9 3.4641 1.7320 0.0000
N 10 3.0000 3.0000 1.7321 0.0000
N 11 1.7320 3.4641 1.7321 1.7320 0.0000
N 12 1.7320 4.5826 3.0000 1.7320 1.7320 0.0000
C 13 7.0000 2.0000 3.6055 4.3589 5.2915 6.0828
C 14 7.8102 2.6457 4.3589 5.2915 6.0828 7.0000
C 15 7.2111 2.6457 4.0000 4.3589 5.5678 6.0828
C 16 8.7178 3.6055 5.2915 6.0828 7.0000 7.8102
C 17 4.3589 1.0000 1.0000 2.0000 2.6458 3.6056
C 18 8.1854 3.6055 5.0000 5.2915 6.5574 7.0000
C 19 8.8882 4.0000 5.5678 6.0828 7.2111 7.8102
C 20 7.8103 2.6458 4.3589 5.5678 6.0828 7.2111
C 21 2.6457 2.6458 1.0001 1.0000 1.0000 2.0000
C 22 3.6056 2.0000 1.0000 2.6458 2.0000 3.6055
C 23 2.6457 4.0000 2.6458 1.0000 2.0000 1.0000
C 24 1.0000 4.3589 2.6458 2.0000 1.0000 1.0000
C 25 3.4641 4.5826 3.4641 1.7320 2.9999 1.7320
C 26 8.8882 4.0000 5.5677 7.0000 7.2111 8.5440
C 27 1.0000 6.0828 4.3589 3.6055 2.6457 2.0000
H 28 5.2330 0.6200 1.8396 3.3533 3.5192 4.8212
H 29 6.7959 2.6009 3.7289 3.8787 5.2004 5.5843
H 30 9.2231 4.0601 5.7745 6.6487 7.4970 8.3705
H 31 8.3955 4.0601 5.3371 5.4428 6.8179 7.1151
H 32 9.4829 4.6200 6.1810 6.6486 7.8144 8.3704
H 33 3.0148 2.5558 1.1766 2.5121 1.4956 3.1879
H 34 3.8242 2.3716 1.6199 3.2380 2.3716 4.0601
H 35 4.2047 1.4956 1.1766 2.9083 2.5558 4.0750
H 36 3.8121 4.1339 3.1995 1.5200 3.0633 2.1114
H 37 4.0130 5.0105 4.0131 2.2901 3.6200 2.2901
H 38 3.1995 5.0675 3.8121 2.1114 3.0633 1.5200
H 39 8.2853 3.4769 4.9941 6.4705 6.6177 7.9825
H 40 9.0479 4.3433 5.8193 7.3297 7.4071 8.8161
H 41 9.4933 4.5475 6.1504 7.5433 7.8087 9.1131
H 42 1.1766 5.8449 4.1517 3.1879 2.5121 1.4956
H 43 1.6199 6.6486 4.9340 4.0601 3.2379 2.3716
H 44 1.1766 6.3723 4.6403 4.0750 2.9083 2.5558
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 1.7320 1.0000 2.0000 0.0000
C 17 2.6457 3.4641 3.0000 4.3589 0.0000
C 18 1.7320 2.0000 1.0000 1.7320 4.0000 0.0000
C 19 2.0000 1.7320 1.7320 1.0000 4.5826 1.0000
C 20 1.7321 1.0001 2.6458 1.7321 3.6056 3.0000
C 21 4.3589 5.1962 4.5826 6.0828 1.7321 5.5678
C 22 4.0000 4.5826 4.5826 5.5678 1.7320 5.5678
C 23 5.2915 6.2450 5.1962 7.0000 3.0000 6.0828
C 24 6.0828 6.9282 6.2450 7.8102 3.4641 7.2111
C 25 5.5677 6.5574 5.2915 7.2111 3.6055 6.0828
C 26 3.4641 2.6458 4.3589 3.0000 5.0000 4.5826
C 27 7.8102 8.6602 7.9373 9.5394 5.1962 8.8882
H 28 2.3716 2.8292 3.1407 3.8242 1.4157 4.0601
H 29 1.4158 2.2901 0.6201 2.6200 2.7431 1.4158
H 30 2.2901 1.4158 2.6200 0.6201 4.8708 2.2901
H 31 2.2901 2.6200 1.4158 2.2901 4.3433 0.6201
H 32 2.6200 2.2901 2.2901 1.4158 5.1927 1.4158
H 33 4.5475 5.1724 5.0675 6.1504 2.1114 6.0624
H 34 4.3433 4.8212 5.0104 5.8193 2.2900 5.9770
H 35 3.4769 4.0019 4.1339 4.9941 1.5200 5.1005
H 36 4.9941 5.9889 4.6842 6.6176 3.1879 5.4651
H 37 5.8193 6.8180 5.4429 7.4071 4.0602 6.1648
H 38 6.1504 7.1345 5.9015 7.8086 4.0750 6.7008
H 39 3.1995 2.5121 4.1517 3.0634 4.4738 4.5067
H 40 4.0130 3.2380 4.9339 3.6200 5.3370 5.1927
H 41 3.8121 2.9083 4.6402 3.0634 5.5456 4.7390
H 42 7.4843 8.3675 7.5460 9.2164 4.9156 8.4775
H 43 8.3333 9.2024 8.4157 10.0650 5.7415 9.3512
H 44 8.1703 8.9863 8.3563 9.8907 5.5322 9.3221
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.6458 0.0000
C 21 6.2450 5.2916 0.0000
C 22 6.0000 4.3589 1.7321 0.0000
C 23 6.9282 6.5575 1.7320 3.4641 0.0000
C 24 7.9373 7.0000 1.7320 3.0000 1.7320 0.0000
C 25 7.0000 7.0000 2.6457 4.3589 1.0000 2.6457
C 26 4.0000 1.7320 6.5575 5.2915 8.0000 8.1854
C 27 9.6437 8.7178 3.4641 4.5826 3.0000 1.7320
H 28 4.3433 2.6009 2.8292 1.7732 4.3433 4.4726
H 29 2.2901 3.1409 4.2029 4.4187 4.6695 5.8142
H 30 1.4158 1.8397 6.6019 5.9770 7.5792 8.3334
H 31 1.4158 3.6201 5.8193 5.9770 6.1648 7.4070
H 32 0.6200 3.1408 6.8428 6.6200 7.4716 8.5255
H 33 6.5442 4.9753 1.5201 0.6200 3.1995 2.4825
H 34 6.3328 4.4727 2.2901 0.6200 4.0130 3.3533
H 35 5.4719 3.7437 2.1115 0.6200 3.8121 3.5505
H 36 6.3870 6.4705 2.5120 4.1517 1.1766 2.9083
H 37 7.1151 7.3298 3.2380 4.9340 1.6200 3.2380
H 38 7.6141 7.5433 2.9082 4.6402 1.1766 2.5121
H 39 4.0477 1.5200 5.9890 4.6842 7.4695 7.5974
H 40 4.6200 2.2900 6.8180 5.4428 8.3273 8.3955
H 41 4.0478 2.1114 7.1345 5.9015 8.5425 8.7778
H 42 9.2665 8.4906 3.1995 4.5067 2.4825 1.5200
H 43 10.1333 9.2900 4.0130 5.1927 3.3533 2.2900
H 44 10.0449 8.9822 3.8121 4.7390 3.5505 2.1114
C 25 C 26 C 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 8.5440 0.0000
C 27 3.6055 9.8489 0.0000
H 28 5.0104 3.7289 6.1647 0.0000
H 29 4.7100 4.8708 7.4796 3.1644 0.0000
H 30 7.8144 2.7430 10.0650 4.2101 3.2401 0.0000
H 31 6.0633 5.1928 9.0479 4.5539 1.6200 2.8060
H 32 7.4969 4.3433 10.2247 4.9591 2.8059 1.6200
H 33 4.1517 5.9015 4.0019 2.3825 4.8516 6.5740
H 34 4.9339 5.2100 4.8212 2.0000 4.9003 6.1810
H 35 4.6402 4.6842 5.1724 1.1752 4.0348 5.3852
H 36 0.6200 8.0494 4.0750 4.6036 4.0977 7.2244
H 37 0.6201 8.9210 4.0601 5.4752 4.8399 8.0196
H 38 0.6200 9.0540 3.1879 5.4574 5.3240 8.4086
H 39 8.0494 0.6200 9.2505 3.1613 4.6147 2.9282
H 40 8.9209 0.6200 10.0242 4.0000 5.4271 3.3532
H 41 9.0540 0.6200 10.4497 4.3110 5.1887 2.6913
H 42 3.0148 9.7038 0.6200 5.9861 7.0630 9.7594
H 43 3.8242 10.4481 0.6200 6.7522 7.9372 10.6008
H 44 4.2047 10.0302 0.6200 6.3987 7.9228 10.3986
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 1.6200 0.0000
H 33 6.4403 7.1636 0.0000
H 34 6.4201 6.9508 0.8768 0.0000
H 35 5.5444 6.0910 1.2399 0.8768 0.0000
H 36 5.4435 6.8798 4.0301 4.7519 4.3589 0.0000
H 37 6.0828 7.5792 4.7520 5.5188 5.1843 0.8769
H 38 6.6832 8.1145 4.3589 5.1842 4.9832 1.2399
H 39 5.1259 4.4626 5.2915 4.5920 4.0806 7.5733
H 40 5.8050 4.9591 6.0375 5.2915 4.8544 8.4485
H 41 5.3313 4.3108 6.5133 5.8285 5.2915 8.5440
H 42 8.6062 9.8360 3.9636 4.8188 5.0675 3.5086
H 43 9.4828 10.7057 4.6167 5.4399 5.7778 4.3469
H 44 9.5095 10.6354 4.1339 4.9027 5.3475 4.6551
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 8.4486 8.5440 0.0000
H 40 9.3240 9.4105 0.8768 0.0000
H 41 9.4106 9.5770 1.2399 0.8768 0.0000
H 42 3.4508 2.5761 9.1170 9.9153 10.2944 0.0000
H 43 4.2101 3.3349 9.8524 10.6317 11.0465 0.8768
H 44 4.6722 3.8024 9.4230 10.1697 10.6389 1.2399
H 43 H 44
----------------------
H 43 0.0000
H 44 0.8768 0.0000
ATOMIC CHARGES
S 1 0.0763651286
O 2 -0.1498436298
O 3 -0.1498436298
O 4 -0.4644093177
O 5 -0.2505850341
O 6 -0.2449045912
O 7 -0.4656300400
N 8 -0.1688132633
N 9 -0.2258924674
N 10 -0.1991294490
N 11 -0.1606885759
N 12 -0.1801824491
C 13 0.1225425022
C 14 0.0855042166
C 15 -0.0342627710
C 16 -0.0458520853
C 17 0.3276735853
C 18 -0.0598592874
C 19 -0.0608701437
C 20 0.3408426042
C 21 0.2311925948
C 22 0.0125801618
C 23 0.1349219120
C 24 0.3222991775
C 25 -0.0043188036
C 26 0.0819953070
C 27 0.0819142805
H 28 0.1781401396
H 29 0.0637281866
H 30 0.0626220842
H 31 0.0618147942
H 32 0.0617799190
H 33 0.0433950478
H 34 0.0433950478
H 35 0.0433950478
H 36 0.0308004127
H 37 0.0308004127
H 38 0.0308004127
H 39 0.0660980687
H 40 0.0660980687
H 41 0.0660980687
H 42 0.0660961186
H 43 0.0660961186
H 44 0.0660961186
BOND ANGLES
3 1 2 O2 So2 O2 179.974
8 1 2 Nam So2 O2 90.000
13 1 2 Car So2 O2 90.000
2 1 3 O2 So2 O2 179.974
8 1 3 Nam So2 O2 90.000
13 1 3 Car So2 O2 90.000
2 1 8 O2 So2 Nam 90.000
1 8 17 So2 Nam C2 120.001
1 8 28 So2 Nam HC 120.002
3 1 8 O2 So2 Nam 90.000
1 8 17 So2 Nam C2 120.001
1 8 28 So2 Nam HC 120.002
13 1 8 Car So2 Nam 179.974
1 8 17 So2 Nam C2 120.001
1 8 28 So2 Nam HC 120.002
2 1 13 O2 So2 Car 90.000
1 13 14 So2 Car Car 120.001
1 13 15 So2 Car Car 120.001
3 1 13 O2 So2 Car 90.000
1 13 14 So2 Car Car 120.001
1 13 15 So2 Car Car 120.001
8 1 13 Nam So2 Car 179.974
1 13 14 So2 Car Car 120.001
1 13 15 So2 Car Car 120.001
26 4 20 C3 O3 C2 119.999
20 4 26 C2 O3 C3 119.999
4 26 39 O3 C3 HC 89.999
4 26 40 O3 C3 HC 179.974
4 26 41 O3 C3 HC 90.001
27 7 24 C3 O3 Car 120.001
24 7 27 Car O3 C3 120.001
7 27 42 O3 C3 HC 90.001
7 27 43 O3 C3 HC 179.974
7 27 44 O3 C3 HC 89.999
28 8 17 HC Nam C2 119.998
17 8 28 C2 Nam HC 119.998
21 9 17 Car Nam C2 119.998
22 9 17 C3 Nam C2 120.001
17 9 21 C2 Nam Car 119.998
22 9 21 C3 Nam Car 120.001
17 9 22 C2 Nam C3 120.001
9 22 33 Nam C3 HC 89.999
9 22 34 Nam C3 HC 179.974
9 22 35 Nam C3 HC 90.001
21 9 22 Car Nam C3 120.001
9 22 33 Nam C3 HC 89.999
9 22 34 Nam C3 HC 179.974
9 22 35 Nam C3 HC 90.001
23 10 21 Car Nar Car 119.999
21 10 23 Car Nar Car 119.999
10 23 25 Nar Car C3 119.999
24 11 21 Car Nar Car 120.001
21 11 24 Car Nar Car 120.001
24 12 23 Car Nar Car 120.001
12 23 25 Nar Car C3 120.001
23 12 24 Car Nar Car 120.001
15 13 14 Car Car Car 119.999
13 14 16 Car Car Car 120.001
13 14 20 Car Car C2 120.001
14 13 15 Car Car Car 119.999
13 15 18 Car Car Car 120.001
13 15 29 Car Car HC 120.002
20 14 16 C2 Car Car 119.998
14 16 19 Car Car Car 120.001
14 16 30 Car Car HC 119.997
16 14 20 Car Car C2 119.998
29 15 18 HC Car Car 119.997
15 18 19 Car Car Car 120.001
15 18 31 Car Car HC 119.997
18 15 29 Car Car HC 119.997
30 16 19 HC Car Car 120.002
16 19 32 Car Car HC 120.001
19 16 30 Car Car HC 120.002
31 18 19 HC Car Car 120.002
18 19 32 Car Car HC 120.001
19 18 31 Car Car HC 120.002
34 22 33 HC C3 HC 90.000
35 22 33 HC C3 HC 179.974
33 22 34 HC C3 HC 90.000
35 22 34 HC C3 HC 90.000
33 22 35 HC C3 HC 179.974
34 22 35 HC C3 HC 90.000
37 25 36 HC C3 HC 90.005
38 25 36 HC C3 HC 179.974
36 25 37 HC C3 HC 90.005
38 25 37 HC C3 HC 89.995
36 25 38 HC C3 HC 179.974
37 25 38 HC C3 HC 89.995
40 26 39 HC C3 HC 90.000
41 26 39 HC C3 HC 179.974
39 26 40 HC C3 HC 90.000
41 26 40 HC C3 HC 90.000
39 26 41 HC C3 HC 179.974
40 26 41 HC C3 HC 90.000
43 27 42 HC C3 HC 90.000
44 27 42 HC C3 HC 179.974
42 27 43 HC C3 HC 90.000
44 27 43 HC C3 HC 90.000
42 27 44 HC C3 HC 179.974
43 27 44 HC C3 HC 90.000
TORSION ANGLES
2 1 8 17 0.026
2 1 8 28 179.974
3 1 8 17 179.974
3 1 8 28 0.026
13 1 8 17 180.000
13 1 8 28 180.000
2 1 13 14 179.974
2 1 13 15 0.026
3 1 13 14 0.026
3 1 13 15 179.974
8 1 13 14 180.000
8 1 13 15 180.000
26 4 20 6 0.026
26 4 20 14 179.974
20 4 26 39 0.026
20 4 26 40 0.026
20 4 26 41 179.974
27 7 24 11 179.974
27 7 24 12 0.026
24 7 27 42 0.026
24 7 27 43 179.974
24 7 27 44 179.974
1 8 17 5 0.026
1 8 17 9 179.974
28 8 17 5 179.974
28 8 17 9 0.026
21 9 17 5 0.026
21 9 17 8 179.974
22 9 17 5 179.974
22 9 17 8 0.026
17 9 21 10 0.026
17 9 21 11 179.974
22 9 21 10 179.974
22 9 21 11 0.026
17 9 22 33 179.974
17 9 22 34 179.974
17 9 22 35 0.026
21 9 22 33 0.026
21 9 22 34 0.026
21 9 22 35 179.974
23 10 21 9 179.974
23 10 21 11 0.026
21 10 23 12 0.026
21 10 23 25 179.974
24 11 21 9 179.974
24 11 21 10 0.026
21 11 24 7 179.974
21 11 24 12 0.026
24 12 23 10 0.026
24 12 23 25 179.974
23 12 24 7 179.974
23 12 24 11 0.026
1 13 14 16 179.974
1 13 14 20 0.026
15 13 14 16 0.026
15 13 14 20 179.974
1 13 15 18 179.974
1 13 15 29 0.026
14 13 15 18 0.026
14 13 15 29 179.974
13 14 16 19 0.026
13 14 16 30 179.974
20 14 16 19 179.974
20 14 16 30 0.026
13 14 20 4 179.974
13 14 20 6 0.026
16 14 20 4 0.026
16 14 20 6 179.974
13 15 18 19 0.026
13 15 18 31 179.974
29 15 18 19 179.974
29 15 18 31 0.026
14 16 19 18 0.026
14 16 19 32 179.974
30 16 19 18 179.974
30 16 19 32 0.026
15 18 19 16 0.026
15 18 19 32 179.974
31 18 19 16 179.974
31 18 19 32 0.026
10 23 25 36 0.026
10 23 25 37 179.974
10 23 25 38 179.974
12 23 25 36 179.974
12 23 25 37 0.026
12 23 25 38 0.026
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