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1443343-42-7 | 3'-(iso-Pentylthio)-2,2,2-trifluoroacetophenone
CAS No: 1443343-42-7 Catalog No: AG01F9W2 MDL No:
Product Description
Catalog Number:
AG01F9W2
Chemical Name:
3'-(iso-Pentylthio)-2,2,2-trifluoroacetophenone
CAS Number:
1443343-42-7
Molecular Formula:
C13H15F3OS
Molecular Weight:
276.3178
IUPAC Name:
2,2,2-trifluoro-1-[3-(3-methylbutylsulfanyl)phenyl]ethanone
InChI:
InChI=1S/C13H15F3OS/c1-9(2)6-7-18-11-5-3-4-10(8-11)12(17)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3
InChI Key:
XKQBUXMRSZYURK-UHFFFAOYSA-N
SMILES:
CC(CCSc1cccc(c1)C(=O)C(F)(F)F)C
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.08g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.317g/mol
Monoisotopic Mass:
276.08g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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