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4-acetamido-3-fluorobenzene-1-sulfonyl chloride
4-acetamido-3-fluorobenzene-1-sulfonyl chloride
ID: BP-12067
CAS:349-71-3
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1cc(c(NC(=O)C)cc1)F)Cl	
FORMULA: C8H7ClFNO3S
MASS: 251.6625
EXACT MASS: 250.9819200
INTERATOMIC DISTANCES

              S   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.5375     0.0000 
   C   3    0.9220     0.5282     0.0000 
   N   4    2.1459     1.6084     1.4218     0.0000 
   C   5    1.6084     1.0709     0.9293     0.5375     0.0000 
   C   6    1.4138     0.9220     0.5375     0.9293     0.5324     0.0000 
   O   7    0.5375     0.7601     0.8039     2.2122     1.6958     1.3398 
   O   8    0.5417     0.7631     1.2806     2.2132     1.6972     1.6700 
   C   9    2.4663     1.9414     1.8683     0.5452     0.9390     1.4272 
  Cl  10    0.5416     1.0791     1.4177     2.6875     2.1500     1.9342 
   C  11    0.9283     0.5390     0.9291     1.4259     0.9355     1.0734 
   C  12    1.4179     0.9283     1.0734     0.9355     0.5432     0.9291 
   O  13    2.9956     2.4663     2.3499     0.9390     1.4297     1.8683 
   F  14    1.8575     1.4178     0.9356     1.0735     0.9292     0.5433 
   C  15    2.3384     1.8575     1.9330     0.9292     1.0735     1.6058 

              O   7      O   8      C   9     Cl  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.0792     0.0000 
   C   9    2.6225     2.4219     0.0000 
  Cl  10    0.7630     0.7660     2.9997     0.0000 
   C  11    1.2871     0.8031     1.6209     1.4218     0.0000 
   C  12    1.6750     1.3394     1.0834     1.9372     0.5375     0.0000 
   O  13    3.1255     2.9592     0.5375     3.5315     2.1584     1.6209 
   F  14    1.6554     2.1796     1.6187     2.3422     1.6166     1.4260 
   C  15    2.5992     2.1806     0.5346     2.8436     1.4218     0.9293 

              O  13      F  14      C  15
              ---------------------------------
   O  13    0.0000 
   F  14    1.9449     0.0000 
   C  15    0.9329     1.9346     0.0000 



ATOMIC CHARGES
   S   1    0.0809438481
   C   2    0.1245951554
   C   3    0.0507406112
   N   4   -0.1769196527
   C   5    0.1007919755
   C   6    0.1566469095
   O   7   -0.1529089123
   O   8   -0.1529089123
   C   9    0.2461261556
  Cl  10    0.0603211868
   C  11    0.0212555595
   C  12    0.0202442146
   O  13   -0.2729707096
   F  14   -0.2027556067
   C  15    0.0967981773


BOND ANGLES
   2    1    7  Car  So2   O2     90.000
   2    1    8  Car  So2   O2     90.000
   2    1   10  Car  So2   Cl    179.974
   7    1    8   O2  So2   O2    179.974
   7    1   10   O2  So2   Cl     90.000
   8    1   10   O2  So2   Cl     90.000
   1    2    3  So2  Car  Car    119.803
   1    2   11  So2  Car  Car    119.142
   3    2   11  Car  Car  Car    121.055
   2    3    6  Car  Car  Car    119.803
   5    4    9  Car  Nam   C2    120.290
   4    5   12  Nam  Car  Car    119.916
   4    5    6  Nam  Car  Car    120.587
   6    5   12  Car  Car  Car    119.496
   3    6   14  Car  Car    F    119.911
   3    6    5  Car  Car  Car    120.587
   5    6   14  Car  Car    F    119.502
   4    9   13  Nam   C2   O2    120.290
   4    9   15  Nam   C2   C3    118.750
  13    9   15   O2   C2   C3    120.960
   2   11   12  Car  Car  Car    119.142
   5   12   11  Car  Car  Car    119.916


TORSION ANGLES
   3    2    1    7      0.026
   3    2    1    8    179.974
   3    2    1   10    180.000
  11    2    1    7    179.974
  11    2    1    8      0.026
  11    2    1   10    180.000
   6    3    2    1    179.974
   6    3    2   11      0.026
   9    4    5   12      0.026
   9    4    5    6    179.974
   4    5   12   11    179.974
   6    5   12   11      0.026
  14    6    3    2    179.974
   5    6    3    2      0.026
  13    9    4    5    179.974
  15    9    4    5      0.026
  12   11    2    1    179.974
  12   11    2    3      0.026
   5   12   11    2      0.026
   4    5    6    3    179.974
   4    5    6   14      0.026
  12    5    6    3      0.026
  12    5    6   14    179.974