1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one

C11H11F3O3S — CID 63198852

IUPAC1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one
SMILESCCC(=O)Cc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c1-2-9(15)7-8-5-3-4-6-10(8)18(16,17)11(12,13)14/h3-6H,2,7H2,1H3
InChIKeyVXWCKKYGDDDRKD-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.50
Rot. Bonds4

About 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one

1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one (PubChem CID 63198852) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one
PubChem CID63198852
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one
SMILESCCC(=O)Cc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c1-2-9(15)7-8-5-3-4-6-10(8)18(16,17)11(12,13)14/h3-6H,2,7H2,1H3
InChIKeyVXWCKKYGDDDRKD-UHFFFAOYSA-N
XLogP2.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propylsulfonylphenyl)butan-2-one
CID 63199177
N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198423
N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63202218
1-fluoro-2-(trifluoromethylsulfonyl)benzene;ruthenium
CID 159777789
2-(trifluoromethylsulfonyl)phenol
CID 15731663
3-[2-(trifluoromethylsulfonyl)phenyl]pentan-2-one
CID 63196973
2-(trifluoromethylsulfonyl)benzenesulfonyl fluoride
CID 146167636
2-(2-oxobutyl)benzoic acid
CID 12758327
1-ethyl-2-(2-methylbutan-2-ylsulfonyl)benzene
CID 15026750
1-naphthalen-1-ylbutan-2-one
CID 4564544
2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid
CID 104571902
1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene
CID 63353845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one?
The IUPAC name of 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one (CID 63198852) is 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one.
What is the SMILES notation for 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one?
The canonical SMILES for 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one is CCC(=O)Cc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one?
The InChIKey is VXWCKKYGDDDRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-2-9(15)7-8-5-3-4-6-10(8)18(16,17)11(12,13)14/h3-6H,2,7H2,1H3.
What are the key properties of 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one?
1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one has a molecular weight of 280.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one is sourced from PubChem (CID 63198852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).