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3-Methylbutyl tosylate |
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ID: API-45720 CAS:2431-75-6 Supplier:APIchem SMILES:CC(C)CCOS(=O)(=O)c1ccc(C)cc1 ChemMol.com FORMULA: C12H18O3S
MASS: 242.3345
EXACT MASS: 242.0976654
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 O 6
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C 1 0.0000
C 2 0.8250 0.0000
C 3 1.4290 0.8250 0.0000
C 4 1.4290 0.8250 1.4290 0.0000
C 5 2.1828 1.4290 1.6501 0.8250 0.0000
O 6 2.8579 2.1827 2.4750 1.4289 0.8249 0.0000
S 7 3.5961 2.8579 2.9746 2.1827 1.4289 0.8250
O 8 3.3549 2.5476 2.4479 2.0655 1.2424 1.1668
O 9 3.9963 3.3475 3.6146 2.5737 1.9752 1.1668
C 10 4.3656 3.5961 3.5961 2.9746 2.1827 1.6501
C 11 5.0183 4.2868 4.3655 3.5960 2.8578 2.1827
C 12 5.7750 5.0183 5.0183 4.3655 3.5960 2.9746
C 13 5.9492 5.1521 5.0183 4.5934 3.7806 3.3000
C 14 6.7530 5.9492 5.7750 5.4099 4.5934 4.1250
C 15 5.4099 4.5934 4.3655 4.1250 3.2999 2.9746
C 16 4.5935 3.7807 3.5961 3.3000 2.4750 2.1828
S 7 O 8 O 9 C 10 C 11 C 12
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S 7 0.0000
O 8 0.8250 0.0000
O 9 0.8250 1.6501 0.0000
C 10 0.8250 1.1668 1.1668 0.0000
C 11 1.4289 1.9752 1.2424 0.8249 0.0000
C 12 2.1827 2.5737 2.0655 1.4289 0.8250 0.0000
C 13 2.4750 2.6089 2.6089 1.6500 1.4290 0.8250
C 14 3.3000 3.4016 3.4016 2.4750 2.1828 1.4290
C 15 2.1827 2.0654 2.5737 1.4289 1.6500 1.4290
C 16 1.4290 1.2424 1.9752 0.8250 1.4289 1.6500
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 0.8250 0.0000
C 15 0.8250 1.4290 0.0000
C 16 1.4289 2.1827 0.8249 0.0000
ATOMIC CHARGES
C 1 0.0000836175
C 2 0.0025781163
C 3 0.0000836175
C 4 0.0346940925
C 5 0.1747268927
O 6 -0.2207649955
S 7 0.1138881447
O 8 -0.1418554317
O 9 -0.1418554317
C 10 0.1337298484
C 11 0.0205706071
C 12 -0.0028543378
C 13 -0.0217686773
C 14 0.0310276679
C 15 -0.0028543378
C 16 0.0205706071
BOND ANGLES
4 2 3 C3 C3 C3 119.999
3 2 4 C3 C3 C3 119.999
2 4 5 C3 C3 C3 120.002
9 7 8 O2 So2 O2 179.974
10 7 8 Car So2 O2 90.000
8 7 9 O2 So2 O2 179.974
10 7 9 Car So2 O2 90.000
8 7 10 O2 So2 Car 90.000
7 10 11 So2 Car Car 119.999
7 10 16 So2 Car Car 119.999
9 7 10 O2 So2 Car 90.000
7 10 11 So2 Car Car 119.999
7 10 16 So2 Car Car 119.999
16 10 11 Car Car Car 120.002
10 11 12 Car Car Car 119.999
15 13 14 Car Car C3 120.002
14 13 15 C3 Car Car 120.002
13 15 16 Car Car Car 119.999
11 10 16 Car Car Car 120.002
TORSION ANGLES
1 2 4 5 179.974
3 2 4 5 0.026
2 4 5 6 179.974
4 5 6 7 179.974
5 6 7 8 0.026
5 6 7 9 179.974
5 6 7 10 179.974
6 7 10 11 0.026
6 7 10 16 179.974
8 7 10 11 179.974
8 7 10 16 0.026
9 7 10 11 0.026
9 7 10 16 179.974
7 10 11 12 179.974
16 10 11 12 0.026
10 11 12 13 0.026
11 12 13 14 179.974
11 12 13 15 0.026
12 13 15 16 0.026
14 13 15 16 179.974
13 15 16 10 0.026
7 10 16 15 179.974
11 10 16 15 0.026
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