Chem Para Nitro Toluene Ortho Sulphonic Acid

Compound 79
  CheckMol                        TMF02:r0:m0
MF=C7H7NO5S MW=217.20
 14 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.3161   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -1.2924   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.7707   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -0.7470   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2805   -2.2410   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5848    0.0119   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5729   -2.9761   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0356   -2.9761   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772   -0.7351   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8654   -2.2172   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1696    0.0237   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620   -0.7114   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    1.5414   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  6  9  1  0  0  0  0
  7 10 02  0  1  0  0
  8 11 02  0  1  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 11 01  0  1  0  0
M  CHG  1  12   1
M  CHG  1  14  -1
M  END

Para Nitro Toluene Ortho Sulphonic Acid

₹ 0.00 0.00

Chemical Name - Para Nitro Toluene Ortho Sulphonic Acid
Mol Weight - 217.201
Smiles - Cc(ccc([N+]([O-])=O)c1)c1S(O)(=O)=O

Property Name	Property Value
Mol Name	Para Nitro Toluene Ortho Sulphonic Acid
Molweight	217.201
Monoisotopic Mass	217.004494
Clogp	-1.1474
Clogs	-1.026
H Acceptors	6
H Donors	1
Total Surface Area	144.12
Relative Psa	0.50028
Polar Surface Area	108.57
Druglikeness	-10.54
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Shape Index	0.5
Molecular Flexibility	0.51272
Molecular Complexity	0.71485
Fragments	1
Non H Atoms	14
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	2
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Symmetric Atoms	1
Acidic Oxygens	2
Smiles	Cc(ccc([N+]([O-])=O)c1)c1S(O)(=O)=O
InChIKey	InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChI	ZDTXQHVBLWYPHS-UHFFFAOYSA-N

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Para Nitro Toluene Ortho Sulphonic Acid