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Home > Fluorides > 197774-48-4
197774-48-4 | 2,2-Propanediol, 1,1,1-trifluoro-3-(octylsulfonyl)-
CAS No: 197774-48-4 Catalog No: AG002B0J MDL No:
Product Description
Catalog Number:
AG002B0J
Chemical Name:
2,2-Propanediol, 1,1,1-trifluoro-3-(octylsulfonyl)-
CAS Number:
197774-48-4
Molecular Formula:
C11H21F3O4S
Molecular Weight:
306.3422
IUPAC Name:
1,1,1-trifluoro-3-octylsulfonylpropane-2,2-diol
InChI:
InChI=1S/C11H21F3O4S/c1-2-3-4-5-6-7-8-19(17,18)9-10(15,16)11(12,13)14/h15-16H,2-9H2,1H3
InChI Key:
OLWUZZLDMIIGAL-UHFFFAOYSA-N
SMILES:
CCCCCCCCS(=O)(=O)CC(C(F)(F)F)(O)O
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
306.34g/mol
Monoisotopic Mass:
306.111g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis. | Bioorganic & medicinal chemistry 20090101 |
| Synthesis of new carboxylesterase inhibitors and evaluation of potency and water solubility. | Chemical research in toxicology 20011201 |
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