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1000339-67-2 | 2-Fluoro-5-methylsulfonyl-3-nitrotoluene
CAS No: 1000339-67-2 Catalog No: AG01F3GU MDL No:
Product Description
Catalog Number:
AG01F3GU
Chemical Name:
2-Fluoro-5-methylsulfonyl-3-nitrotoluene
CAS Number:
1000339-67-2
Molecular Formula:
C8H8FNO4S
Molecular Weight:
233.2168
IUPAC Name:
2-fluoro-1-methyl-5-methylsulfonyl-3-nitrobenzene
InChI:
InChI=1S/C8H8FNO4S/c1-5-3-6(15(2,13)14)4-7(8(5)9)10(11)12/h3-4H,1-2H3
InChI Key:
XCPRPDSTHZGYMI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1F)C)S(=O)(=O)C
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.016g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.213g/mol
Monoisotopic Mass:
233.016g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
88.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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