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6-Quinolinesulfonic acid |
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ID: API-33479 CAS:65433-95-6 Supplier:APIchem SMILES:S(=O)(=O)(O)c1cc2c(nccc2)cc1 ChemMol.com FORMULA: C9H7NO3S
MASS: 209.2218
EXACT MASS: 209.0146641
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 N 5 C 6
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S 1 0.0000
O 2 1.0001 0.0000
O 3 1.0000 1.4142 0.0000
O 4 1.0000 1.4143 2.0000 0.0000
N 5 4.0415 5.0416 4.1595 4.1672 0.0000
C 6 2.6457 3.6055 3.1195 2.5035 1.7760 0.0000
C 7 1.0000 2.0000 1.4142 1.4142 3.0415 1.7320
C 8 2.9999 4.0000 3.1622 3.1622 1.0416 1.0000
C 9 1.7320 2.6458 2.3941 1.5059 2.6902 1.0000
C 10 1.7320 2.6458 1.5060 2.3941 2.6799 2.0000
C 11 2.6457 3.6056 2.5036 3.1196 1.7603 1.7320
C 12 3.4922 4.3829 4.0923 3.1053 2.0693 1.0417
C 13 4.4240 5.3544 4.9132 4.1236 1.8000 1.8001
C 14 4.6535 5.6387 4.9416 4.5707 1.0416 2.0693
H 15 1.8396 2.6009 2.6814 1.2563 3.1850 1.4158
H 16 1.8397 2.6008 1.2563 2.6815 3.1710 2.6200
H 17 3.1407 4.0601 2.8387 3.6973 1.8548 2.2901
H 18 3.5457 4.3536 4.2651 2.9923 2.6892 1.4559
H 19 4.9366 5.8381 5.4786 4.5526 2.3593 2.3594
H 20 5.2633 6.2515 5.5192 5.1906 1.4558 2.6893
H 21 1.4158 0.6200 1.3894 2.0195 5.3768 4.0601
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.0000 1.7320 1.7320 0.0000
C 11 1.7320 1.0000 2.0000 1.0000 0.0000
C 12 2.6799 1.7761 1.7603 3.0416 2.6903 0.0000
C 13 3.5321 2.0693 2.7087 3.6766 3.0693 1.0416
C 14 3.6766 1.8001 3.0693 3.5321 2.7087 1.8001
H 15 1.4158 2.2901 0.6200 2.2901 2.6200 1.8548
H 16 1.4158 2.2901 2.2901 0.6201 1.4158 3.6616
H 17 2.2901 1.4158 2.6200 1.4158 0.6200 3.1851
H 18 2.8620 2.3300 1.8710 3.3912 3.1811 0.6199
H 19 4.0814 2.6893 3.2062 4.2806 3.6893 1.4559
H 20 4.2806 2.3594 3.6893 4.0814 3.2062 2.3594
H 21 2.3716 4.3433 3.1408 2.8292 3.8242 4.8975
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0416 0.0000
H 15 2.8837 3.4191 0.0000
H 16 4.2811 4.0793 2.8059 0.0000
H 17 3.4191 2.8837 3.2400 1.6200 0.0000
H 18 1.4558 2.3593 1.7531 4.0042 3.7142 0.0000
H 19 0.6201 1.4559 3.2971 4.8891 4.0334 1.6658
H 20 1.4559 0.6201 4.0334 4.6049 3.2971 2.8788
H 21 5.8395 6.0480 3.1644 2.6457 4.2100 4.9098
H 19 H 20 H 21
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H 19 0.0000
H 20 1.6658 0.0000
H 21 6.3469 6.6519 0.0000
ATOMIC CHARGES
S 1 0.1096045502
O 2 -0.2497749067
O 3 -0.1420906727
O 4 -0.1420906727
N 5 -0.2549743454
C 6 0.0022638556
C 7 0.1175390335
C 8 0.0710721537
C 9 -0.0252157114
C 10 -0.0323580783
C 11 -0.0338631423
C 12 -0.0510797403
C 13 -0.0429974284
C 14 0.0282724497
H 15 0.0643829923
H 16 0.0637934456
H 17 0.0639450666
H 18 0.0624554846
H 19 0.0632832910
H 20 0.0829559094
H 21 0.2448764659
BOND ANGLES
3 1 2 O2 So2 O3 89.997
1 2 21 So2 O3 HO 120.000
4 1 2 O2 So2 O3 90.003
1 2 21 So2 O3 HO 120.000
7 1 2 Car So2 O3 179.974
1 2 21 So2 O3 HO 120.000
2 1 3 O3 So2 O2 89.997
4 1 3 O2 So2 O2 179.974
7 1 3 Car So2 O2 90.000
2 1 4 O3 So2 O2 90.003
3 1 4 O2 So2 O2 179.974
7 1 4 Car So2 O2 90.000
2 1 7 O3 So2 Car 179.974
1 7 9 So2 Car Car 119.999
1 7 10 So2 Car Car 120.001
3 1 7 O2 So2 Car 90.000
1 7 9 So2 Car Car 119.999
1 7 10 So2 Car Car 120.001
4 1 7 O2 So2 Car 90.000
1 7 9 So2 Car Car 119.999
1 7 10 So2 Car Car 120.001
14 5 8 Car Nar Car 119.563
5 8 11 Nar Car Car 119.120
8 5 14 Car Nar Car 119.563
5 14 20 Nar Car HC 120.222
9 6 8 Car Car Car 120.001
6 8 11 Car Car Car 120.001
12 6 8 Car Car Car 120.884
6 8 11 Car Car Car 120.001
8 6 9 Car Car Car 120.001
6 9 15 Car Car HC 120.001
12 6 9 Car Car Car 119.116
6 9 15 Car Car HC 120.001
8 6 12 Car Car Car 120.884
6 12 13 Car Car Car 119.554
6 12 18 Car Car HC 120.218
9 6 12 Car Car Car 119.116
6 12 13 Car Car Car 119.554
6 12 18 Car Car HC 120.218
10 7 9 Car Car Car 120.001
7 9 15 Car Car HC 120.001
9 7 10 Car Car Car 120.001
7 10 11 Car Car Car 120.001
7 10 16 Car Car HC 119.997
16 10 11 HC Car Car 120.002
10 11 17 Car Car HC 120.001
11 10 16 Car Car HC 120.002
18 12 13 HC Car Car 120.228
12 13 14 Car Car Car 119.563
12 13 19 Car Car HC 120.217
13 12 18 Car Car HC 120.228
19 13 14 HC Car Car 120.221
13 14 20 Car Car HC 120.221
14 13 19 Car Car HC 120.221
TORSION ANGLES
3 1 2 21 0.026
4 1 2 21 179.974
7 1 2 21 0.026
2 1 7 9 179.974
2 1 7 10 0.026
3 1 7 9 179.974
3 1 7 10 0.026
4 1 7 9 0.026
4 1 7 10 179.974
14 5 8 6 0.026
14 5 8 11 179.974
8 5 14 13 0.026
8 5 14 20 179.974
9 6 8 5 179.974
9 6 8 11 0.026
12 6 8 5 0.026
12 6 8 11 179.974
8 6 9 7 0.026
8 6 9 15 179.974
12 6 9 7 179.974
12 6 9 15 0.026
8 6 12 13 0.026
8 6 12 18 179.974
9 6 12 13 179.974
9 6 12 18 0.026
1 7 9 6 179.974
1 7 9 15 0.026
10 7 9 6 0.026
10 7 9 15 179.974
1 7 10 11 179.974
1 7 10 16 0.026
9 7 10 11 0.026
9 7 10 16 179.974
5 8 11 10 179.974
5 8 11 17 0.026
6 8 11 10 0.026
6 8 11 17 179.974
7 10 11 8 0.026
7 10 11 17 179.974
16 10 11 8 179.974
16 10 11 17 0.026
6 12 13 14 0.026
6 12 13 19 179.974
18 12 13 14 179.974
18 12 13 19 0.026
12 13 14 5 0.026
12 13 14 20 179.974
19 13 14 5 179.974
19 13 14 20 0.026
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