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Chlorophenol red |
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ID: CHB83119 CAS:4430-20-0 Supplier:ChemiK Co.,Ltd. SMILES:C1(O[S](=O)(=O)(c2ccccc12)Cl)(c1cc(c(O)cc1)Cl)c1ccc(O)cc1 FORMULA: C19H13Cl2O5S
MASS: 424.2745
EXACT MASS: 422.9860749
INTERATOMIC DISTANCES
C 1 O 2 S 3 O 4 O 5 C 6
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C 1 0.0000
O 2 0.5407 0.0000
S 3 0.8749 0.5407 0.0000
O 4 1.0981 0.5651 0.5408 0.0000
O 5 1.3992 0.9637 0.5408 0.5651 0.0000
C 6 0.8749 0.8749 0.5408 1.0782 0.9636 0.0000
C 7 1.3865 1.4084 0.9880 1.5168 1.2210 0.5408
C 8 1.6143 1.7893 1.4605 2.0009 1.7556 0.9366
C 9 1.4605 1.7892 1.6143 2.1373 2.0277 1.0815
C 10 0.9880 1.4083 1.3865 1.8520 1.8840 0.9366
C 11 0.5408 0.8749 0.8749 1.3142 1.3992 0.5407
C 12 0.5408 1.0755 1.3865 1.6375 1.9226 1.2373
C 13 0.9367 1.4605 1.6144 1.9873 2.1490 1.2817
C 14 1.4308 1.9684 2.1542 2.5104 2.6896 1.8126
C 15 1.6223 2.1541 2.4475 2.7178 2.9879 2.1946
O 16 2.1630 2.6942 2.9836 3.2583 3.5243 2.7086
C 17 1.4307 1.9141 2.3036 2.4736 2.8295 2.1691
C 18 0.9366 1.3864 1.8091 1.9407 2.3217 1.7499
C 19 0.5408 0.7236 1.2373 1.2317 1.6867 1.3865
C 20 0.9367 1.2576 1.7499 1.7719 2.2209 1.8091
C 21 1.4307 1.6401 2.1690 2.0803 2.5878 2.3036
C 22 1.6223 1.6555 2.1947 1.9732 2.5247 2.4476
O 23 2.1630 2.1740 2.7086 2.4411 3.0025 2.9836
C 24 1.4307 1.2972 1.8126 1.5070 2.0704 2.1541
C 25 0.9366 0.7578 1.2817 1.0405 1.5881 1.6143
Cl 26 1.8733 2.3933 2.4902 2.9064 3.0055 2.0675
Cl 27 1.3142 1.0782 0.5408 0.9637 0.5651 0.5651
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.5408 0.0000
C 9 0.9366 0.5407 0.0000
C 10 1.0815 0.9366 0.5408 0.0000
C 11 0.9366 1.0815 0.9366 0.5408 0.0000
C 12 1.6580 1.7203 1.3972 0.8569 0.7236 0.0000
C 13 1.5452 1.4366 0.9977 0.5006 0.7579 0.5408
C 14 2.0228 1.8152 1.3008 0.9413 1.2973 0.9366
C 15 2.4813 2.3283 1.8290 1.4160 1.6555 1.0815
O 16 2.9560 2.7439 2.2179 1.8755 2.1740 1.6222
C 17 2.5531 2.5133 2.0741 1.5776 1.6402 0.9366
C 18 2.1942 2.2552 1.8989 1.3614 1.2577 0.5408
C 19 1.9142 2.1541 1.9684 1.4605 1.0756 0.7237
C 20 2.3037 2.4476 2.1542 1.6144 1.3866 0.7579
C 21 2.8153 2.9836 2.6943 2.1541 1.9142 1.2973
C 22 2.9836 3.2346 3.0187 2.4902 2.1542 1.6556
O 23 3.5211 3.7751 3.5509 3.0187 2.6943 2.1741
C 24 2.6943 3.0187 2.8891 2.3933 1.9684 1.6402
C 25 2.1541 2.4902 2.3933 1.9220 1.4605 1.2577
Cl 26 2.1465 1.8101 1.2698 1.1312 1.6158 1.4307
Cl 27 0.6619 1.2015 1.5265 1.4871 1.0982 1.7588
C 13 C 14 C 15 O 16 C 17 C 18
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C 13 0.0000
C 14 0.5407 0.0000
C 15 0.9365 0.5407 0.0000
O 16 1.4306 0.9365 0.5407 0.0000
C 17 1.0815 0.9366 0.5408 0.9366 0.0000
C 18 0.9366 1.0815 0.9366 1.4307 0.5408 0.0000
C 19 1.2577 1.6402 1.6555 2.1740 1.2972 0.7578
C 20 1.2535 1.4647 1.3126 1.7816 0.8520 0.3894
C 21 1.7756 1.9147 1.6460 2.0247 1.1132 0.8520
C 22 2.1783 2.3940 2.1710 2.5645 1.6459 1.3125
O 23 2.6840 2.8511 2.5646 2.8947 2.0247 1.7816
C 24 2.1808 2.5052 2.3940 2.8511 1.9147 1.4647
C 25 1.7816 2.1808 2.1783 2.6840 1.7756 1.2534
Cl 26 0.9366 0.5408 0.9366 1.0815 1.4307 1.6223
Cl 27 1.8465 2.3776 2.7533 3.2713 2.6954 2.2409
C 19 C 20 C 21 C 22 O 23 C 24
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C 19 0.0000
C 20 0.5408 0.0000
C 21 0.9366 0.5407 0.0000
C 22 1.0815 0.9366 0.5407 0.0000
O 23 1.6222 1.4307 0.9366 0.5407 0.0000
C 24 0.9366 1.0815 0.9366 0.5408 0.9366 0.0000
C 25 0.5408 0.9367 1.0815 0.9367 1.4307 0.5408
Cl 26 2.1507 2.0049 2.4522 2.9348 3.3888 3.0362
Cl 27 1.7486 2.2366 2.6851 2.7337 3.2493 2.3512
C 25 Cl 26 Cl 27
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C 25 0.0000
Cl 26 2.6880 0.0000
Cl 27 1.8222 2.6165 0.0000
ATOMIC CHARGES
C 1 0.1776745667
O 2 -0.2181711308
S 3 0.0751862308
O 4 -0.1482573648
O 5 -0.1482573648
C 6 0.1257062382
C 7 0.0201797453
C 8 0.0013697372
C 9 -0.0001443674
C 10 0.0000394438
C 11 0.0311475959
C 12 0.0131400596
C 13 0.0133183780
C 14 0.0962661026
C 15 0.2061222237
O 16 -0.2856668608
C 17 0.0426907004
C 18 0.0020262468
C 19 0.0123009984
C 20 0.0019710399
C 21 0.0418026766
C 22 0.1957277441
O 23 -0.2865704758
C 24 0.0418026766
C 25 0.0019710399
Cl 26 -0.0789184589
Cl 27 0.0655425785
BOND ANGLES
11 1 2 Car C3 O3 108.002
1 2 3 C3 O3 S3 108.004
12 1 2 Car C3 O3 168.005
1 2 3 C3 O3 S3 108.004
19 1 2 Car C3 O3 84.002
1 2 3 C3 O3 S3 108.004
5 3 4 O2 S3 O2 63.000
6 3 4 Car S3 O2 171.001
27 3 4 Cl S3 O2 125.999
4 3 5 O2 S3 O2 63.000
6 3 5 Car S3 O2 125.999
27 3 5 Cl S3 O2 62.999
4 3 6 O2 S3 Car 171.001
3 6 7 S3 Car Car 131.998
3 6 11 S3 Car Car 107.999
5 3 6 O2 S3 Car 125.999
3 6 7 S3 Car Car 131.998
3 6 11 S3 Car Car 107.999
27 3 6 Cl S3 Car 62.999
3 6 7 S3 Car Car 131.998
3 6 11 S3 Car Car 107.999
11 6 7 Car Car Car 120.002
6 7 8 Car Car Car 119.995
7 6 11 Car Car Car 120.002
2 1 11 O3 C3 Car 108.002
12 1 11 Car C3 Car 83.994
19 1 11 Car C3 Car 167.997
2 1 12 O3 C3 Car 168.005
1 12 13 C3 Car Car 120.013
1 12 18 C3 Car Car 119.991
11 1 12 Car C3 Car 83.994
1 12 13 C3 Car Car 120.013
1 12 18 C3 Car Car 119.991
19 1 12 Car C3 Car 84.003
1 12 13 C3 Car Car 120.013
1 12 18 C3 Car Car 119.991
18 12 13 Car Car Car 119.995
12 13 14 Car Car Car 120.004
26 14 15 Cl Car Car 120.004
14 15 16 Car Car O3 120.003
14 15 17 Car Car Car 120.004
17 15 16 Car Car O3 119.993
16 15 17 O3 Car Car 119.993
15 17 18 Car Car Car 120.003
13 12 18 Car Car Car 119.995
2 1 19 O3 C3 Car 84.002
1 19 20 C3 Car Car 120.002
1 19 25 C3 Car Car 119.995
11 1 19 Car C3 Car 167.997
1 19 20 C3 Car Car 120.002
1 19 25 C3 Car Car 119.995
12 1 19 Car C3 Car 84.003
1 19 20 C3 Car Car 120.002
1 19 25 C3 Car Car 119.995
25 19 20 Car Car Car 120.002
19 20 21 Car Car Car 119.993
24 22 23 Car Car O3 119.993
23 22 24 O3 Car Car 119.993
22 24 25 Car Car Car 120.002
20 19 25 Car Car Car 120.002
15 14 26 Car Car Cl 120.004
4 3 27 O2 S3 Cl 125.999
5 3 27 O2 S3 Cl 62.999
6 3 27 Car S3 Cl 62.999
TORSION ANGLES
11 1 2 3 0.026
12 1 2 3 179.974
19 1 2 3 179.974
1 2 3 4 179.974
1 2 3 5 179.974
1 2 3 6 0.026
1 2 3 27 0.026
2 3 6 7 179.974
2 3 6 11 0.026
4 3 6 7 179.974
4 3 6 11 0.026
5 3 6 7 0.026
5 3 6 11 179.974
27 3 6 7 0.026
27 3 6 11 179.974
3 6 7 8 179.974
11 6 7 8 0.026
6 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
9 10 11 6 0.026
9 10 11 1 179.974
3 6 11 10 179.974
3 6 11 1 0.026
7 6 11 10 0.026
7 6 11 1 179.974
2 1 11 10 179.974
2 1 11 6 0.026
12 1 11 10 0.026
12 1 11 6 179.974
19 1 11 10 0.026
19 1 11 6 179.974
2 1 12 13 179.974
2 1 12 18 0.026
11 1 12 13 0.026
11 1 12 18 179.974
19 1 12 13 179.974
19 1 12 18 0.026
1 12 13 14 179.974
18 12 13 14 0.026
12 13 14 15 0.026
12 13 14 26 179.974
13 14 15 16 179.974
13 14 15 17 0.026
26 14 15 16 0.026
26 14 15 17 179.974
14 15 17 18 0.026
16 15 17 18 179.974
15 17 18 12 0.026
1 12 18 17 179.974
13 12 18 17 0.026
2 1 19 20 179.974
2 1 19 25 0.026
11 1 19 20 0.026
11 1 19 25 179.974
12 1 19 20 0.026
12 1 19 25 179.974
1 19 20 21 179.974
25 19 20 21 0.026
19 20 21 22 0.026
20 21 22 23 179.974
20 21 22 24 0.026
21 22 24 25 0.026
23 22 24 25 179.974
22 24 25 19 0.026
1 19 25 24 179.974
20 19 25 24 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
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