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2-(Trifluoromethoxy)benzenesulfonyl chloride |
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ID: API-28997 CAS:103008-51-1 Supplier:APIchem SMILES:ClS(=O)(=O)c1c(OC(F)(F)F)cccc1 ChemMol.com FORMULA: C7H4ClF3O3S
MASS: 260.6181
EXACT MASS: 259.9521773
INTERATOMIC DISTANCES
Cl 1 S 2 F 3 F 4 F 5 O 6
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Cl 1 0.0000
S 2 1.0000 0.0000
F 3 4.5826 4.0000 0.0000
F 4 3.5026 3.1623 1.4142 0.0000
F 5 3.9664 3.1623 1.4142 2.0000 0.0000
O 6 2.6458 2.0000 2.0000 1.4142 1.4142 0.0000
O 7 1.4142 1.0000 4.8916 4.1469 3.8982 2.9094
O 8 1.4142 1.0000 3.1736 2.1918 2.6084 1.2393
C 9 2.0000 1.0000 3.6055 3.1196 2.5036 1.7321
C 10 2.6457 1.7320 2.6458 2.3942 1.5060 1.0001
C 11 2.6457 1.7320 4.3589 4.0576 3.0880 2.6458
C 12 3.6055 2.6457 2.6458 2.9093 1.2394 1.7321
C 13 3.6055 2.6457 4.3589 4.3813 2.9671 3.0000
C 14 4.0000 3.0000 3.6055 3.8982 2.1918 2.6458
C 15 3.6056 3.0000 1.0000 1.0000 1.0000 1.0000
H 16 2.6009 1.8397 4.9340 4.5353 3.6933 3.1409
H 17 4.0601 3.1408 2.2146 2.7583 0.8248 1.8397
H 18 4.0601 3.1408 4.9340 4.9995 3.5291 3.6201
H 19 4.6200 3.6200 3.8242 4.3028 2.4443 3.1408
O 7 O 8 C 9 C 10 C 11 C 12
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O 7 0.0000
O 8 2.0000 0.0000
C 9 1.4142 1.4142 0.0000
C 10 2.3942 1.5060 1.0000 0.0000
C 11 1.5060 2.3942 1.0000 1.7320 0.0000
C 12 3.1196 2.5036 1.7320 1.0000 2.0000 0.0000
C 13 2.5036 3.1196 1.7320 2.0000 1.0000 1.7320
C 14 3.1623 3.1623 2.0000 1.7320 1.7320 1.0000
C 15 3.8982 2.1918 2.6458 1.7321 3.4641 2.0000
H 16 1.2564 2.6815 1.4158 2.2901 0.6201 2.6200
H 17 3.6974 2.8388 2.2901 1.4158 2.6200 0.6201
H 18 2.8388 3.6974 2.2901 2.6200 1.4158 2.2901
H 19 3.7556 3.7556 2.6200 2.2901 2.2901 1.4158
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 3.6055 3.0000 0.0000
H 16 1.4158 2.2901 4.0131 0.0000
H 17 2.2901 1.4158 1.7732 3.2401 0.0000
H 18 0.6201 1.4158 4.2101 1.6200 2.8060 0.0000
H 19 1.4158 0.6200 3.3533 2.8059 1.6200 1.6200
H 19
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H 19 0.0000
ATOMIC CHARGES
Cl 1 0.0604059935
S 2 0.0831486663
F 3 -0.1328104209
F 4 -0.1328104209
F 5 -0.1328104209
O 6 -0.4037513216
O 7 -0.1528312932
O 8 -0.1528312932
C 9 0.1473142945
C 10 0.1561055032
C 11 -0.0318549440
C 12 -0.0176694028
C 13 -0.0596860998
C 14 -0.0581850159
C 15 0.5753016719
H 16 0.0638107097
H 17 0.0654645941
H 18 0.0618169904
H 19 0.0618722094
BOND ANGLES
8 2 7 O2 So2 O2 179.974
9 2 7 Car So2 O2 90.000
7 2 8 O2 So2 O2 179.974
9 2 8 Car So2 O2 90.000
7 2 9 O2 So2 Car 90.000
2 9 10 So2 Car Car 120.001
2 9 11 So2 Car Car 120.001
8 2 9 O2 So2 Car 90.000
2 9 10 So2 Car Car 120.001
2 9 11 So2 Car Car 120.001
15 6 10 C3 O3 Car 120.001
6 10 12 O3 Car Car 119.998
10 6 15 Car O3 C3 120.001
11 9 10 Car Car Car 119.999
9 10 12 Car Car Car 120.001
10 9 11 Car Car Car 119.999
9 11 13 Car Car Car 120.001
9 11 16 Car Car HC 120.002
16 11 13 HC Car Car 119.997
11 13 14 Car Car Car 120.001
11 13 18 Car Car HC 119.997
13 11 16 Car Car HC 119.997
17 12 14 HC Car Car 120.002
12 14 19 Car Car HC 120.001
14 12 17 Car Car HC 120.002
18 13 14 HC Car Car 120.002
13 14 19 Car Car HC 120.001
14 13 18 Car Car HC 120.002
TORSION ANGLES
1 2 9 10 180.000
1 2 9 11 180.000
7 2 9 10 179.974
7 2 9 11 0.026
8 2 9 10 0.026
8 2 9 11 179.974
15 6 10 9 179.974
15 6 10 12 0.026
10 6 15 3 180.000
10 6 15 4 179.974
10 6 15 5 0.026
2 9 10 6 0.026
2 9 10 12 179.974
11 9 10 6 179.974
11 9 10 12 0.026
2 9 11 13 179.974
2 9 11 16 0.026
10 9 11 13 0.026
10 9 11 16 179.974
6 10 12 14 179.974
6 10 12 17 0.026
9 10 12 14 0.026
9 10 12 17 179.974
9 11 13 14 0.026
9 11 13 18 179.974
16 11 13 14 179.974
16 11 13 18 0.026
10 12 14 13 0.026
10 12 14 19 179.974
17 12 14 13 179.974
17 12 14 19 0.026
11 13 14 12 0.026
11 13 14 19 179.974
18 13 14 12 179.974
18 13 14 19 0.026
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