Home Sulfos Benzonitrile, 4-(methylsulfonyl)-3-(trifluoromethyl)-

Benzonitrile, 4-(methylsulfonyl)-3-(trifluoromethyl)-

CAS No.:
904311-38-2
Catalog Number:
AG00IG55
Molecular Formula:
C9H6F3NO2S
Molecular Weight:
249.2096
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Product Description
Catalog Number:
AG00IG55
Chemical Name:
Benzonitrile, 4-(methylsulfonyl)-3-(trifluoromethyl)-
CAS Number:
904311-38-2
Molecular Formula:
C9H6F3NO2S
Molecular Weight:
249.2096
MDL Number:
MFCD12196930
IUPAC Name:
4-methylsulfonyl-3-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C9H6F3NO2S/c1-16(14,15)8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3
InChI Key:
LGCUPQRKPXOJGQ-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)C(F)(F)F)S(=O)(=O)C
Properties
Complexity:
401  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.007g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.207g/mol
Monoisotopic Mass:
249.007g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
66.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Properties