1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one

C12H13F3O3S — CID 64643363

IUPAC1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
SMILESCCCC(=O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3S/c1-2-4-10(16)8-19(17,18)11-6-3-5-9(7-11)12(13,14)15/h3,5-7H,2,4,8H2,1H3
InChIKeyOMKZJKYFJIIAKI-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.85
Rot. Bonds5

About 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one

1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one (PubChem CID 64643363) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
PubChem CID64643363
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
SMILESCCCC(=O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3S/c1-2-4-10(16)8-19(17,18)11-6-3-5-9(7-11)12(13,14)15/h3,5-7H,2,4,8H2,1H3
InChIKeyOMKZJKYFJIIAKI-UHFFFAOYSA-N
XLogP2.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

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ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
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N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
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ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
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3-[3-(trifluoromethyl)phenyl]sulfonylpropane-1,2-diol
CID 71977096
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
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1-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]ethanone
CID 143311241
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride
CID 157461410
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CID 64646267

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one (CID 64643363) is 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one is CCCC(=O)CS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
The InChIKey is OMKZJKYFJIIAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-2-4-10(16)8-19(17,18)11-6-3-5-9(7-11)12(13,14)15/h3,5-7H,2,4,8H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one?
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one has a molecular weight of 294.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one is sourced from PubChem (CID 64643363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).