5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one

C13H15F3O3S — CID 114965023

IUPAC5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
SMILESCS(=O)(=O)CCCC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3S/c1-20(18,19)8-2-3-12(17)9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3
InChIKeyZXLXNMBBAXWKBH-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.64
Rot. Bonds6

About 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one

5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one (PubChem CID 114965023) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
PubChem CID114965023
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
SMILESCS(=O)(=O)CCCC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3S/c1-20(18,19)8-2-3-12(17)9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3
InChIKeyZXLXNMBBAXWKBH-UHFFFAOYSA-N
XLogP2.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 115820554
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880
1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515755
1-(2,2,2-trifluoroethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 116588598

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one?
The IUPAC name of 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one (CID 114965023) is 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one.
What is the SMILES notation for 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one?
The canonical SMILES for 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one is CS(=O)(=O)CCCC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one?
The InChIKey is ZXLXNMBBAXWKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-20(18,19)8-2-3-12(17)9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one?
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one has a molecular weight of 308.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one is sourced from PubChem (CID 114965023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).