3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one

C12H13F3O3S — CID 63196973

IUPAC3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one
SMILESCCC(C(C)=O)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c1-3-9(8(2)16)10-6-4-5-7-11(10)19(17,18)12(13,14)15/h4-7,9H,3H2,1-2H3
InChIKeyGJDYJDPLTKWKHK-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.06
Rot. Bonds4

About 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one

3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one (PubChem CID 63196973) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one
PubChem CID63196973
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one
SMILESCCC(C(C)=O)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c1-3-9(8(2)16)10-6-4-5-7-11(10)19(17,18)12(13,14)15/h4-7,9H,3H2,1-2H3
InChIKeyGJDYJDPLTKWKHK-UHFFFAOYSA-N
XLogP3.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylsulfonylphenyl)pentan-2-one
CID 63196318
2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid
CID 104571902
N-methyl-2-(2-oxopentan-3-yl)benzenesulfonamide
CID 63196525
1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene
CID 63203651
benzene;ethane;3-phenylpentan-2-one;bis(1,1,1-trifluoroethane)
CID 91500791
1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one
CID 63198852
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
1-fluoro-2-(trifluoromethylsulfonyl)benzene;ruthenium
CID 159777789
2-(trifluoromethylsulfonyl)phenol
CID 15731663
(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol
CID 95975669
1-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethylsulfonyl)benzene
CID 66135889
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one?
The IUPAC name of 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one (CID 63196973) is 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one.
What is the SMILES notation for 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one?
The canonical SMILES for 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one is CCC(C(C)=O)c1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one?
The InChIKey is GJDYJDPLTKWKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-3-9(8(2)16)10-6-4-5-7-11(10)19(17,18)12(13,14)15/h4-7,9H,3H2,1-2H3.
What are the key properties of 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one?
3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one has a molecular weight of 294.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one is sourced from PubChem (CID 63196973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).