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Sulfisoxazole |
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ID: API-38431 CAS:127-69-5 Supplier:APIchem SMILES:S(=O)(=O)(Nc1onc(c1C)C)c1ccc(N)cc1 ChemMol.com FORMULA: C11H13N3O3S
MASS: 267.3042
EXACT MASS: 267.0677623
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 N 5 N 6
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S 1 0.0000
O 2 2.0886 0.0000
O 3 1.0000 1.3428 0.0000
O 4 1.0000 2.9869 2.0000 0.0000
N 5 1.0000 1.7820 1.4142 1.4142 0.0000
N 6 3.0608 0.9999 2.3390 3.9072 2.5876 0.0000
N 7 4.0000 5.3952 4.1231 4.1231 5.0000 6.3293
C 8 1.0000 2.7475 1.4142 1.4142 2.0000 3.7472
C 9 1.7320 1.0000 1.5060 2.3942 1.0000 1.6181
C 10 2.6767 1.6180 2.4947 3.1790 1.7820 1.6180
C 11 3.3317 1.6180 2.8641 3.9997 2.5876 1.0000
C 12 1.7320 2.7495 1.5060 2.3942 2.6457 3.6928
C 13 1.7320 3.7046 2.3942 1.5060 2.6457 4.7031
C 14 3.1719 2.5876 3.2567 3.3935 2.1756 2.5876
C 15 2.6457 3.7076 2.5036 3.1196 3.6055 4.6162
C 16 2.6457 4.4622 3.1196 2.5036 3.6055 5.4582
C 17 3.0000 4.4634 3.1623 3.1623 4.0000 5.4210
C 18 4.3155 2.5876 3.8617 4.9330 3.5201 1.7820
H 19 1.4158 2.3266 2.0194 1.3894 0.6200 3.0317
H 20 1.8397 2.3141 1.2564 2.6815 2.6009 3.2020
H 21 1.8397 3.9169 2.6815 1.2564 2.6009 4.8984
H 22 3.6809 2.7749 3.6420 3.9791 2.7019 2.5417
H 23 3.5861 3.1981 3.7851 3.6597 2.5890 3.1981
H 24 2.7094 2.5416 2.9522 2.8224 1.7132 2.7749
H 25 3.1408 3.9214 2.8388 3.6974 4.0601 4.7626
H 26 3.1408 5.0363 3.6974 2.8388 4.0601 6.0353
H 27 4.4556 2.5416 3.8741 5.1668 3.7583 1.5990
H 28 4.9287 3.1981 4.4807 5.5233 4.1143 2.3514
H 29 4.2619 2.7749 3.9478 4.7688 3.3804 2.1362
H 30 4.3433 5.8789 4.5758 4.3348 5.3371 6.8332
H 31 4.3433 5.5444 4.3348 4.5758 5.3371 6.4369
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 3.0000 0.0000
C 9 5.5678 2.6457 0.0000
C 10 6.5666 3.6268 1.0000 0.0000
C 11 6.9799 4.1839 1.6180 1.0000 0.0000
C 12 2.6457 1.0000 3.0000 3.9959 4.3396 0.0000
C 13 2.6457 1.0000 3.4641 4.3965 5.0579 1.7320
C 14 7.1673 4.1699 1.7821 1.0001 1.7820 4.7072
C 15 1.7320 1.7320 4.0000 4.9956 5.3139 1.0000
C 16 1.7320 1.7320 4.3589 5.3215 5.9150 2.0000
C 17 1.0000 2.0000 4.5826 5.5796 6.0262 1.7320
C 18 7.9719 5.1822 2.5876 1.7820 1.0000 5.3284
H 19 5.3371 2.3716 1.4157 1.9172 2.8490 3.1407
H 20 3.1408 1.4158 2.7431 3.7098 3.9305 0.6201
H 21 3.1408 1.4158 3.5192 4.3829 5.1366 2.2901
H 22 7.6514 4.6688 2.1361 1.1766 1.5990 5.1293
H 23 7.5821 4.5844 2.3513 1.6200 2.3513 5.1961
H 24 6.7055 3.7076 1.5989 1.1766 2.1361 4.3329
H 25 1.8397 2.2901 4.3433 5.3221 5.5393 1.4158
H 26 1.8397 2.2901 4.8708 5.8113 6.4514 2.6200
H 27 7.9223 5.2516 2.7749 2.1361 1.1766 5.2804
H 28 8.5879 5.8015 3.1982 2.3513 1.6200 5.9433
H 29 8.0690 5.1865 2.5417 1.5990 1.1767 5.4470
H 30 0.6200 3.3533 5.9770 6.9695 7.4399 3.1407
H 31 0.6200 3.3533 5.8193 6.8183 7.1531 2.8292
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.7902 0.0000
C 15 2.0000 5.6996 0.0000
C 16 1.0000 5.7683 1.7320 0.0000
C 17 1.7320 6.1679 1.0000 1.0000 0.0000
C 18 6.0457 2.1755 6.2947 6.9125 7.0228 0.0000
H 19 2.8292 2.0051 4.0601 3.8242 4.3433 3.6991
H 20 2.2901 4.5096 1.4158 2.6200 2.2901 4.8995
H 21 0.6201 4.6490 2.6200 1.4158 2.2901 6.1011
H 22 5.3418 0.6200 6.1285 6.3074 6.6555 1.7131
H 23 5.1178 0.6199 6.1771 6.1113 6.5826 2.5890
H 24 4.2573 0.6200 5.3085 5.2470 5.7060 2.7018
H 25 2.6200 6.0883 0.6201 2.2901 1.4158 6.4962
H 26 1.4158 6.1922 2.2901 0.6201 1.4158 7.4444
H 27 6.1647 2.7018 6.2137 6.9808 7.0025 0.6200
H 28 6.6600 2.5890 6.9056 7.5313 7.6411 0.6200
H 29 5.9889 1.7132 6.4347 6.8995 7.0974 0.6200
H 30 2.8292 7.5127 2.2900 1.8397 1.4158 8.4372
H 31 3.1407 7.4801 1.8397 2.2900 1.4158 8.1319
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.1644 0.0000
H 21 2.6458 2.8060 0.0000
H 22 2.5975 4.8741 5.2308 0.0000
H 23 2.2887 5.0414 4.9099 0.8768 0.0000
H 24 1.4361 4.2052 4.0783 1.2400 0.8768 0.0000
H 25 4.5539 1.6200 3.2401 6.4792 6.5947 5.7377
H 26 4.2101 3.2401 1.6200 6.7516 6.4947 5.6453
H 27 4.0225 4.8004 6.2802 2.2943 3.1624 3.1787
H 28 4.2589 5.5058 6.7043 2.0430 2.9044 3.1624
H 29 3.4575 5.0729 5.9812 1.1723 2.0429 2.2944
H 30 5.6200 3.6739 3.2380 8.0215 7.8943 7.0216
H 31 5.7217 3.2380 3.6739 7.9351 7.9260 7.0502
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.8060 0.0000
H 27 6.3579 7.5379 0.0000
H 28 7.0954 8.0609 0.8768 0.0000
H 29 6.6893 7.4018 1.2400 0.8768 0.0000
H 30 2.4522 1.7321 8.4172 9.0559 8.5025 0.0000
H 31 1.7321 2.4522 8.0359 8.7412 8.2735 1.0738
H 31
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H 31 0.0000
ATOMIC CHARGES
S 1 0.0745980432
O 2 -0.3377071164
O 3 -0.1498963012
O 4 -0.1498963012
N 5 -0.1831280936
N 6 -0.0810448176
N 7 -0.3579576973
C 8 0.1086956475
C 9 0.2398680045
C 10 0.0349726106
C 11 0.0854225837
C 12 -0.0333433651
C 13 -0.0333433651
C 14 -0.0329860998
C 15 -0.0391929142
C 16 -0.0391929142
C 17 0.0246503483
C 18 -0.0187621340
H 19 0.1767879877
H 20 0.0637639359
H 21 0.0637639359
H 22 0.0279689580
H 23 0.0279689580
H 24 0.0279689580
H 25 0.0636448387
H 26 0.0636448387
H 27 0.0293620131
H 28 0.0293620131
H 29 0.0293620131
H 30 0.1423227158
H 31 0.1423227158
BOND ANGLES
4 1 3 O2 So2 O2 179.974
5 1 3 Npl So2 O2 90.000
8 1 3 Car So2 O2 90.000
3 1 4 O2 So2 O2 179.974
5 1 4 Npl So2 O2 90.000
8 1 4 Car So2 O2 90.000
3 1 5 O2 So2 Npl 90.000
1 5 9 So2 Npl Car 120.001
1 5 19 So2 Npl HC 120.002
4 1 5 O2 So2 Npl 90.000
1 5 9 So2 Npl Car 120.001
1 5 19 So2 Npl HC 120.002
8 1 5 Car So2 Npl 179.974
1 5 9 So2 Npl Car 120.001
1 5 19 So2 Npl HC 120.002
3 1 8 O2 So2 Car 90.000
1 8 12 So2 Car Car 120.001
1 8 13 So2 Car Car 120.001
4 1 8 O2 So2 Car 90.000
1 8 12 So2 Car Car 120.001
1 8 13 So2 Car Car 120.001
5 1 8 Npl So2 Car 179.974
1 8 12 So2 Car Car 120.001
1 8 13 So2 Car Car 120.001
9 2 6 Car O2 Nar 108.004
2 6 11 O2 Nar Car 107.999
6 2 9 Nar O2 Car 108.004
2 9 10 O2 Car Car 107.993
19 5 9 HC Npl Car 119.998
5 9 10 Npl Car Car 126.005
9 5 19 Car Npl HC 119.998
30 7 17 HC Npl Car 120.002
31 7 17 HC Npl Car 120.002
17 7 30 Car Npl HC 120.002
31 7 30 HC Npl HC 119.997
17 7 31 Car Npl HC 120.002
30 7 31 HC Npl HC 119.997
13 8 12 Car Car Car 119.999
8 12 15 Car Car Car 120.001
8 12 20 Car Car HC 120.002
12 8 13 Car Car Car 119.999
8 13 16 Car Car Car 120.001
8 13 21 Car Car HC 120.002
14 10 11 C3 Car Car 125.999
10 11 18 Car Car C3 125.997
11 10 14 Car Car C3 125.999
10 14 22 Car C3 HC 89.995
10 14 23 Car C3 HC 179.974
10 14 24 Car C3 HC 89.992
20 12 15 HC Car Car 119.997
12 15 17 Car Car Car 120.001
12 15 25 Car Car HC 119.997
15 12 20 Car Car HC 119.997
21 13 16 HC Car Car 119.997
13 16 17 Car Car Car 120.001
13 16 26 Car Car HC 119.997
16 13 21 Car Car HC 119.997
23 14 22 HC C3 HC 90.007
24 14 22 HC C3 HC 179.974
22 14 23 HC C3 HC 90.007
24 14 23 HC C3 HC 90.006
22 14 24 HC C3 HC 179.974
23 14 24 HC C3 HC 90.006
25 15 17 HC Car Car 120.002
17 15 25 Car Car HC 120.002
26 16 17 HC Car Car 120.002
17 16 26 Car Car HC 120.002
28 18 27 HC C3 HC 90.000
29 18 27 HC C3 HC 179.974
27 18 28 HC C3 HC 90.000
29 18 28 HC C3 HC 90.000
27 18 29 HC C3 HC 179.974
28 18 29 HC C3 HC 90.000
TORSION ANGLES
3 1 5 9 0.026
3 1 5 19 179.974
4 1 5 9 179.974
4 1 5 19 0.026
8 1 5 9 180.000
8 1 5 19 180.000
3 1 8 12 0.026
3 1 8 13 179.974
4 1 8 12 179.974
4 1 8 13 0.026
5 1 8 12 180.000
5 1 8 13 180.000
9 2 6 11 0.026
6 2 9 5 179.974
6 2 9 10 0.026
1 5 9 2 0.026
1 5 9 10 179.974
19 5 9 2 179.974
19 5 9 10 0.026
2 6 11 10 0.026
2 6 11 18 179.974
30 7 17 15 179.974
30 7 17 16 0.026
31 7 17 15 0.026
31 7 17 16 179.974
1 8 12 15 179.974
1 8 12 20 0.026
13 8 12 15 0.026
13 8 12 20 179.974
1 8 13 16 179.974
1 8 13 21 0.026
12 8 13 16 0.026
12 8 13 21 179.974
2 9 10 11 0.026
2 9 10 14 179.974
5 9 10 11 179.974
5 9 10 14 0.026
9 10 11 6 0.026
9 10 11 18 179.974
14 10 11 6 179.974
14 10 11 18 0.026
9 10 14 22 179.974
9 10 14 23 0.026
9 10 14 24 0.026
11 10 14 22 0.026
11 10 14 23 179.974
11 10 14 24 179.974
6 11 18 27 0.026
6 11 18 28 0.026
6 11 18 29 179.974
10 11 18 27 179.974
10 11 18 28 179.974
10 11 18 29 0.026
8 12 15 17 0.026
8 12 15 25 179.974
20 12 15 17 179.974
20 12 15 25 0.026
8 13 16 17 0.026
8 13 16 26 179.974
21 13 16 17 179.974
21 13 16 26 0.026
12 15 17 7 179.974
12 15 17 16 0.026
25 15 17 7 0.026
25 15 17 16 179.974
13 16 17 7 179.974
13 16 17 15 0.026
26 16 17 7 0.026
26 16 17 15 179.974
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