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

C11H11F3O3S — CID 114970666

IUPAC2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C(=O)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C11H11F3O3S/c1-7(18(2,16)17)10(15)8-3-5-9(6-4-8)11(12,13)14/h3-7H,1-2H3
InChIKeyHXJPADDVDFZPDY-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.32
Rot. Bonds3

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

2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 114970666) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID114970666
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C(=O)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C11H11F3O3S/c1-7(18(2,16)17)10(15)8-3-5-9(6-4-8)11(12,13)14/h3-7H,1-2H3
InChIKeyHXJPADDVDFZPDY-UHFFFAOYSA-N
XLogP2.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155932133
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
CID 13376815
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
1-(4-amino-3-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104522550

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one (CID 114970666) is 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one is CC(C(=O)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is HXJPADDVDFZPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-7(18(2,16)17)10(15)8-3-5-9(6-4-8)11(12,13)14/h3-7H,1-2H3.
What are the key properties of 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 280.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 114970666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).