|
Vat Voilet 3 |
|
|
|
ID: API-45615 CAS:2379-75-1 Supplier:APIchem SMILES:Clc1c(c2c(S/C(=C3\Sc4c(C3=O)c(c(Cl)cc4C)C)C2=O)c(c1)C)C ChemMol.com FORMULA: C20H14Cl2O2S2
MASS: 421.3600
EXACT MASS: 419.9812270
INTERATOMIC DISTANCES
Cl 1 Cl 2 S 3 S 4 O 5 O 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 9.2558 0.0000
S 3 3.9773 5.9898 0.0000
S 4 5.9898 3.9773 2.1672 0.0000
O 5 3.9283 5.4533 2.5787 3.1622 0.0000
O 6 5.4533 3.9283 3.1622 2.5787 1.5458 0.0000
C 7 2.6458 6.6764 1.6117 3.3757 1.7763 3.0709
C 8 6.6764 2.6458 3.3757 1.6117 3.0709 1.7763
C 9 5.2245 4.2473 1.7763 0.9940 2.1682 1.7763
C 10 4.2473 5.2245 0.9940 1.7763 1.7763 2.1682
C 11 3.0000 6.8246 0.9941 3.1283 2.5818 3.5974
C 12 6.8246 3.0000 3.1283 0.9941 3.5974 2.5818
C 13 3.5497 5.7148 1.6094 2.6994 1.0000 2.0857
C 14 5.7148 3.5497 2.6994 1.6094 2.0857 1.0000
C 15 1.7320 7.5238 2.5576 4.3696 2.2533 3.7457
C 16 7.5238 1.7320 4.3696 2.5576 3.7457 2.2533
C 17 2.6457 7.7851 1.8228 3.9843 3.4783 4.5882
C 18 7.7851 2.6457 3.9843 1.8228 4.5882 3.4783
C 19 1.0000 8.4047 2.9792 5.0181 3.2419 4.7053
C 20 8.4047 1.0000 5.0181 2.9792 4.7053 3.2419
C 21 1.7320 8.5228 2.6956 4.8551 3.7443 5.0646
C 22 8.5228 1.7320 4.8551 2.6956 5.0646 3.7443
C 23 2.0000 7.5900 3.3393 4.8685 2.1371 3.6770
C 24 7.5900 2.0000 4.8685 3.3393 3.6770 2.1371
C 25 3.4641 8.0998 2.1710 4.1551 4.3138 5.2499
C 26 8.0998 3.4641 4.1551 2.1710 5.2499 4.3138
H 27 1.8397 9.1084 3.2152 5.3824 4.3603 5.6835
H 28 9.1084 1.8397 5.3824 3.2152 5.6835 4.3603
H 29 8.2050 1.4955 5.3872 3.7125 4.2958 2.7539
H 30 7.6962 2.3715 5.2502 3.8747 3.7693 2.2924
H 31 6.9758 2.5558 4.3764 3.0476 3.0586 1.5228
H 32 2.5558 6.9758 3.0476 4.3764 1.5228 3.0586
H 33 2.3715 7.6962 3.8747 5.2502 2.2924 3.7693
H 34 1.4955 8.2050 3.7125 5.3872 2.7539 4.2958
H 35 3.1995 8.6788 2.7101 4.7523 4.6503 5.7005
H 36 4.0130 8.3494 2.5651 4.3740 4.8631 5.7099
H 37 3.8121 7.5274 1.6883 3.5658 4.0448 4.8370
H 38 7.5274 3.8121 3.5658 1.6883 4.8370 4.0448
H 39 8.3494 4.0130 4.3740 2.5651 5.7099 4.8631
H 40 8.6788 3.1995 4.7523 2.7101 5.7005 4.6503
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 4.0596 0.0000
C 9 2.5787 1.6094 0.0000
C 10 1.6094 2.5787 1.0000 0.0000
C 11 1.0000 4.1810 2.5787 1.6094 0.0000
C 12 4.1810 1.0000 1.6094 2.5787 4.0596 0.0000
C 13 0.9941 3.1283 1.7763 0.9940 1.6117 3.3757
C 14 3.1283 0.9941 0.9940 1.7763 3.3757 1.6117
C 15 1.0001 4.9510 3.5401 2.5962 1.7321 5.1490
C 16 4.9510 1.0001 2.5962 3.5401 5.1490 1.7321
C 17 1.7321 5.1490 3.5401 2.5962 1.0001 4.9510
C 18 5.1490 1.7321 2.5962 3.5401 4.9510 1.0001
C 19 1.7321 5.7917 4.2911 3.3000 2.0000 5.8774
C 20 5.7917 1.7321 3.3000 4.2911 5.8774 2.0000
C 21 2.0000 5.8774 4.2911 3.3000 1.7321 5.7917
C 22 5.8774 2.0000 3.3000 4.2911 5.7917 1.7321
C 23 1.7321 5.1490 3.9411 3.1210 2.6458 5.5238
C 24 5.1490 1.7321 3.1210 3.9411 5.5238 2.6458
C 25 2.6458 5.5238 3.9411 3.1210 1.7321 5.1490
C 26 5.5238 2.6458 3.1210 3.9411 5.1490 1.7321
H 27 2.6200 6.4628 4.8667 3.8842 2.2901 6.3362
H 28 6.4628 2.6200 3.8842 4.8667 6.3362 2.2901
H 29 5.7450 2.1115 3.6188 4.4864 6.0832 2.9083
H 30 5.3625 2.2901 3.5503 4.2891 5.8307 3.2380
H 31 4.5595 1.5201 2.6747 3.4213 4.9789 2.5121
H 32 1.5201 4.5595 3.4213 2.6747 2.5121 4.9789
H 33 2.2901 5.3625 4.2891 3.5503 3.2380 5.8307
H 34 2.1115 5.7450 4.4864 3.6188 2.9083 6.0832
H 35 2.9083 6.0832 4.4864 3.6188 2.1115 5.7450
H 36 3.2380 5.8307 4.2891 3.5503 2.2901 5.3625
H 37 2.5121 4.9789 3.4213 2.6747 1.5201 4.5595
H 38 4.9789 2.5121 2.6747 3.4213 4.5595 1.5201
H 39 5.8307 3.2380 3.5503 4.2891 5.3625 2.2901
H 40 6.0832 2.9083 3.6188 4.4864 5.7450 2.1115
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.1672 0.0000
C 15 1.8228 3.9843 0.0000
C 16 3.9843 1.8228 5.7918 0.0000
C 17 2.5576 4.3696 2.0000 6.1274 0.0000
C 18 4.3696 2.5576 6.1274 2.0000 5.7918 0.0000
C 19 2.6956 4.8551 1.0000 6.6765 1.7320 6.8247
C 20 4.8551 2.6956 6.6765 1.0000 6.8247 1.7320
C 21 2.9792 5.0181 1.7320 6.8247 1.0000 6.6765
C 22 5.0181 2.9792 6.8247 1.7320 6.6765 1.0000
C 23 2.1710 4.1551 1.0000 5.8775 3.0000 6.5226
C 24 4.1551 2.1710 5.8775 1.0000 6.5226 3.0000
C 25 3.3393 4.8685 3.0000 6.5226 1.0000 5.8775
C 26 4.8685 3.3393 6.5226 3.0000 5.8775 1.0000
H 27 3.5979 5.6194 2.2900 7.4189 1.4157 7.1972
H 28 5.6194 3.5979 7.4189 2.2900 7.1972 1.4157
H 29 4.7523 2.7101 6.4893 1.1766 7.0789 3.0634
H 30 4.3740 2.5651 6.0141 1.6200 6.8300 3.6200
H 31 3.5658 1.6883 5.2676 1.1766 5.9789 3.0634
H 32 1.6883 3.5658 1.1766 5.2676 3.0634 5.9789
H 33 2.5651 4.3740 1.6200 6.0141 3.6200 6.8300
H 34 2.7101 4.7523 1.1766 6.4893 3.0634 7.0789
H 35 3.7125 5.3872 3.0634 7.0789 1.1766 6.4893
H 36 3.8747 5.2502 3.6200 6.8300 1.6200 6.0141
H 37 3.0476 4.3764 3.0634 5.9789 1.1766 5.2676
H 38 4.3764 3.0476 5.9789 3.0634 5.2676 1.1766
H 39 5.2502 3.8747 6.8300 3.6200 6.0141 1.6200
H 40 5.3872 3.7125 7.0789 3.0634 6.4893 1.1766
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 7.5238 0.0000
C 21 1.0000 7.5900 0.0000
C 22 7.5900 1.0000 7.5238 0.0000
C 23 1.7320 6.8247 2.6457 7.1117 0.0000
C 24 6.8247 1.7320 7.1117 2.6457 5.7918 0.0000
C 25 2.6457 7.1117 1.7320 6.8247 4.0000 7.0388
C 26 7.1117 2.6457 6.8247 1.7320 7.0388 4.0000
H 27 1.4158 8.1665 0.6200 8.0667 3.1407 7.7240
H 28 8.1665 1.4158 8.0667 0.6200 7.7240 3.1407
H 29 7.4308 1.5200 7.6952 2.5121 6.4118 0.6200
H 30 6.9872 2.2901 7.3526 3.2380 5.8249 0.6200
H 31 6.2213 2.1114 6.5349 2.9083 5.1718 0.6200
H 32 2.1114 6.2213 2.9083 6.5349 0.6200 5.1718
H 33 2.2901 6.9872 3.2380 7.3526 0.6200 5.8249
H 34 1.5200 7.4308 2.5121 7.6952 0.6200 6.4118
H 35 2.5121 7.6952 1.5200 7.4308 4.0478 7.5572
H 36 3.2380 7.3526 2.2901 6.9872 4.6200 7.4087
H 37 2.9083 6.5349 2.1114 6.2213 4.0478 6.5382
H 38 6.5349 2.9083 6.2213 2.1114 6.5382 4.0478
H 39 7.3526 3.2380 6.9872 2.2901 7.4087 4.6200
H 40 7.6952 2.5121 7.4308 1.5200 7.5572 4.0478
C 25 C 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 5.7918 0.0000
H 27 1.8396 7.2924 0.0000
H 28 7.2924 1.8396 8.5976 0.0000
H 29 7.5572 4.0478 8.3046 2.9170 0.0000
H 30 7.4087 4.6200 7.9705 3.7058 0.8768 0.0000
H 31 6.5382 4.0478 7.1500 3.4624 1.2400 0.8768
H 32 4.0478 6.5382 3.4624 7.1500 5.7918 5.2088
H 33 4.6200 7.4087 3.7058 7.9705 6.4417 5.7918
H 34 4.0478 7.5572 2.9170 8.3046 7.0318 6.4417
H 35 0.6200 6.4118 1.4244 7.9048 8.0899 7.9029
H 36 0.6200 5.8249 2.2900 7.4189 7.9029 7.8104
H 37 0.6200 5.1718 2.3470 6.6815 7.0388 6.9348
H 38 5.1718 0.6200 6.6815 2.3470 4.1878 4.6614
H 39 5.8249 0.6200 7.4189 2.2900 4.6614 5.2400
H 40 6.4118 0.6200 7.9048 1.4244 4.0000 4.6614
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 4.5518 0.0000
H 33 5.2088 0.8768 0.0000
H 34 5.7918 1.2400 0.8768 0.0000
H 35 7.0388 4.1878 4.6614 4.0000 0.0000
H 36 6.9348 4.6614 5.2400 4.6614 0.8768 0.0000
H 37 6.0596 4.0000 4.6614 4.1878 1.2400 0.8768
H 38 4.0000 6.0596 6.9348 7.0388 5.7918 5.2088
H 39 4.6614 6.9348 7.8104 7.9029 6.4417 5.7918
H 40 4.1878 7.0388 7.9029 8.0899 7.0318 6.4417
H 37 H 38 H 39 H 40
--------------------------------------------
H 37 0.0000
H 38 4.5518 0.0000
H 39 5.2088 0.8768 0.0000
H 40 5.7918 1.2400 0.8768 0.0000
ATOMIC CHARGES
Cl 1 -0.0832397268
Cl 2 -0.0832397268
S 3 -0.0833996720
S 4 -0.0833996720
O 5 -0.2860129516
O 6 -0.2860129516
C 7 0.0410647240
C 8 0.0410647240
C 9 0.0774107632
C 10 0.0774107632
C 11 0.0269477736
C 12 0.0269477736
C 13 0.2022392008
C 14 0.2022392008
C 15 -0.0202318509
C 16 -0.0202318509
C 17 -0.0346377784
C 18 -0.0346377784
C 19 0.0448648525
C 20 0.0448648525
C 21 -0.0391238496
C 22 -0.0391238496
C 23 -0.0376136677
C 24 -0.0376136677
C 25 -0.0385928090
C 26 -0.0385928090
H 27 0.0635120602
H 28 0.0635120602
H 29 0.0278167802
H 30 0.0278167802
H 31 0.0278167802
H 32 0.0278167802
H 33 0.0278167802
H 34 0.0278167802
H 35 0.0277875303
H 36 0.0277875303
H 37 0.0277875303
H 38 0.0277875303
H 39 0.0277875303
H 40 0.0277875303
BOND ANGLES
11 3 10 Car S3 C2 108.101
3 10 13 S3 C2 C2 108.098
10 3 11 C2 S3 Car 108.101
3 11 17 S3 Car Car 132.152
12 4 9 Car S3 C2 108.101
4 9 10 S3 C2 C2 125.951
4 9 14 S3 C2 C2 108.098
9 4 12 C2 S3 Car 108.101
4 12 18 S3 Car Car 132.152
13 7 11 C2 Car Car 107.850
7 11 17 Car Car Car 119.998
15 7 11 Car Car Car 119.998
7 11 17 Car Car Car 119.998
11 7 13 Car Car C2 107.850
15 7 13 Car Car C2 132.152
11 7 15 Car Car Car 119.998
7 15 19 Car Car Car 120.001
7 15 23 Car Car C3 119.998
13 7 15 C2 Car Car 132.152
7 15 19 Car Car Car 120.001
7 15 23 Car Car C3 119.998
14 8 12 C2 Car Car 107.850
8 12 18 Car Car Car 119.998
16 8 12 Car Car Car 119.998
8 12 18 Car Car Car 119.998
12 8 14 Car Car C2 107.850
16 8 14 Car Car C2 132.152
12 8 16 Car Car Car 119.998
8 16 20 Car Car Car 120.001
8 16 24 Car Car C3 119.998
14 8 16 C2 Car Car 132.152
8 16 20 Car Car Car 120.001
8 16 24 Car Car C3 119.998
14 9 10 C2 C2 C2 125.951
9 10 13 C2 C2 C2 125.951
10 9 14 C2 C2 C2 125.951
23 15 19 C3 Car Car 120.001
15 19 21 Car Car Car 120.001
19 15 23 Car Car C3 120.001
15 23 32 Car C3 HC 90.000
15 23 33 Car C3 HC 179.974
15 23 34 Car C3 HC 90.000
24 16 20 C3 Car Car 120.001
16 20 22 Car Car Car 120.001
20 16 24 Car Car C3 120.001
16 24 29 Car C3 HC 90.000
16 24 30 Car C3 HC 179.974
16 24 31 Car C3 HC 90.000
25 17 21 C3 Car Car 120.001
17 21 27 Car Car HC 119.998
21 17 25 Car Car C3 120.001
17 25 35 Car C3 HC 90.000
17 25 36 Car C3 HC 179.974
17 25 37 Car C3 HC 90.000
26 18 22 C3 Car Car 120.001
18 22 28 Car Car HC 119.998
22 18 26 Car Car C3 120.001
18 26 38 Car C3 HC 90.000
18 26 39 Car C3 HC 179.974
18 26 40 Car C3 HC 90.000
33 23 32 HC C3 HC 90.000
34 23 32 HC C3 HC 179.974
32 23 33 HC C3 HC 90.000
34 23 33 HC C3 HC 90.000
32 23 34 HC C3 HC 179.974
33 23 34 HC C3 HC 90.000
30 24 29 HC C3 HC 90.000
31 24 29 HC C3 HC 179.974
29 24 30 HC C3 HC 90.000
31 24 30 HC C3 HC 90.000
29 24 31 HC C3 HC 179.974
30 24 31 HC C3 HC 90.000
36 25 35 HC C3 HC 90.000
37 25 35 HC C3 HC 179.974
35 25 36 HC C3 HC 90.000
37 25 36 HC C3 HC 90.000
35 25 37 HC C3 HC 179.974
36 25 37 HC C3 HC 90.000
39 26 38 HC C3 HC 90.000
40 26 38 HC C3 HC 179.974
38 26 39 HC C3 HC 90.000
40 26 39 HC C3 HC 90.000
38 26 40 HC C3 HC 179.974
39 26 40 HC C3 HC 90.000
TORSION ANGLES
11 3 10 9 179.974
11 3 10 13 0.026
10 3 11 7 0.026
10 3 11 17 179.974
12 4 9 10 179.974
12 4 9 14 0.026
9 4 12 8 0.026
9 4 12 18 179.974
13 7 11 3 0.026
13 7 11 17 179.974
15 7 11 3 179.974
15 7 11 17 0.026
11 7 13 5 179.974
11 7 13 10 0.026
15 7 13 5 0.026
15 7 13 10 179.974
11 7 15 19 0.026
11 7 15 23 179.974
13 7 15 19 179.974
13 7 15 23 0.026
14 8 12 4 0.026
14 8 12 18 179.974
16 8 12 4 179.974
16 8 12 18 0.026
12 8 14 6 179.974
12 8 14 9 0.026
16 8 14 6 0.026
16 8 14 9 179.974
12 8 16 20 0.026
12 8 16 24 179.974
14 8 16 20 179.974
14 8 16 24 0.026
4 9 10 3 0.026
4 9 10 13 179.974
14 9 10 3 179.974
14 9 10 13 0.026
4 9 14 6 179.974
4 9 14 8 0.026
10 9 14 6 0.026
10 9 14 8 179.974
3 10 13 5 179.974
3 10 13 7 0.026
9 10 13 5 0.026
9 10 13 7 179.974
3 11 17 21 179.974
3 11 17 25 0.026
7 11 17 21 0.026
7 11 17 25 179.974
4 12 18 22 179.974
4 12 18 26 0.026
8 12 18 22 0.026
8 12 18 26 179.974
7 15 19 1 179.974
7 15 19 21 0.026
23 15 19 1 0.026
23 15 19 21 179.974
7 15 23 32 0.026
7 15 23 33 180.000
7 15 23 34 179.974
19 15 23 32 179.974
19 15 23 33 180.000
19 15 23 34 0.026
8 16 20 2 179.974
8 16 20 22 0.026
24 16 20 2 0.026
24 16 20 22 179.974
8 16 24 29 179.974
8 16 24 30 180.000
8 16 24 31 0.026
20 16 24 29 0.026
20 16 24 30 180.000
20 16 24 31 179.974
11 17 21 19 0.026
11 17 21 27 179.974
25 17 21 19 179.974
25 17 21 27 0.026
11 17 25 35 179.974
11 17 25 36 180.000
11 17 25 37 0.026
21 17 25 35 0.026
21 17 25 36 180.000
21 17 25 37 179.974
12 18 22 20 0.026
12 18 22 28 179.974
26 18 22 20 179.974
26 18 22 28 0.026
12 18 26 38 0.026
12 18 26 39 180.000
12 18 26 40 179.974
22 18 26 38 179.974
22 18 26 39 180.000
22 18 26 40 0.026
1 19 21 17 179.974
1 19 21 27 0.026
15 19 21 17 0.026
15 19 21 27 179.974
2 20 22 18 179.974
2 20 22 28 0.026
16 20 22 18 0.026
16 20 22 28 179.974
|