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3-Methylbutyl tosylate
3-Methylbutyl tosylate ID: API-45720
CAS:2431-75-6
Supplier:APIchem

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
              --------------------------------------------
   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
   1    2    3   C3   C3   C3    119.999
   1    2    4   C3   C3   C3    120.002
   3    2    4   C3   C3   C3    119.999
   2    4    5   C3   C3   C3    120.002
   4    5    6   C3   C3   O3    119.999
   5    6    7   C3   O3  So2    119.999
   6    7    8   O3  So2   O2     90.000
   6    7    9   O3  So2   O2     90.000
   6    7   10   O3  So2  Car    179.974
   8    7    9   O2  So2   O2    179.974
   8    7   10   O2  So2  Car     90.000
   9    7   10   O2  So2  Car     90.000
   7   10   11  So2  Car  Car    119.999
   7   10   16  So2  Car  Car    119.999
  11   10   16  Car  Car  Car    120.002
  10   11   12  Car  Car  Car    119.999
  11   12   13  Car  Car  Car    119.999
  12   13   14  Car  Car   C3    119.999
  12   13   15  Car  Car  Car    119.999
  14   13   15   C3  Car  Car    120.002
  13   15   16  Car  Car  Car    119.999
  10   16   15  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