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Home > Fluorides > 100422-17-1
100422-17-1 | 2-Propanone, 1,1,1-trifluoro-3-(phenylsulfinyl)-
CAS No: 100422-17-1 Catalog No: AG0001XW MDL No:
Product Description
Catalog Number:
AG0001XW
Chemical Name:
2-Propanone, 1,1,1-trifluoro-3-(phenylsulfinyl)-
CAS Number:
100422-17-1
Molecular Formula:
C9H7F3O2S
Molecular Weight:
236.2109
IUPAC Name:
3-(benzenesulfinyl)-1,1,1-trifluoropropan-2-one
InChI:
InChI=1S/C9H7F3O2S/c10-9(11,12)8(13)6-15(14)7-4-2-1-3-5-7/h1-5H,6H2
InChI Key:
PMMMJCZNZHNBQI-UHFFFAOYSA-N
SMILES:
O=C(C(F)(F)F)CS(=O)c1ccccc1
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.012g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.208g/mol
Monoisotopic Mass:
236.012g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Use of classical and 3-D QSAR to examine the hydration state of juvenile hormone esterase inhibitors. | Bioorganic & medicinal chemistry 20031117 |
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