2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one

C12H13F3O3S — CID 106584691

IUPAC2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one
SMILESCCC(=O)C(C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c1-3-10(16)8(2)19(17,18)11-7-5-4-6-9(11)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyNKLSGIVMFQBDBF-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.85
Rot. Bonds4

About 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one

2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one (PubChem CID 106584691) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one
PubChem CID106584691
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one
SMILESCCC(=O)C(C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c1-3-10(16)8(2)19(17,18)11-7-5-4-6-9(11)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyNKLSGIVMFQBDBF-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one (CID 106584691) is 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one is CCC(=O)C(C)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one?
The InChIKey is NKLSGIVMFQBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-3-10(16)8(2)19(17,18)11-7-5-4-6-9(11)12(13,14)15/h4-8H,3H2,1-2H3.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one?
2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one has a molecular weight of 294.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]sulfonylpentan-3-one is sourced from PubChem (CID 106584691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).