3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one

C10H9F3O3S — CID 114969576

IUPAC3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C10H9F3O3S/c1-17(15,16)3-2-9(14)10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3
InChIKeyQXUKOKUIMPYFGF-UHFFFAOYSA-N
MW266.24 g/mol
LogP1.72
Rot. Bonds4

About 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one

3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one (PubChem CID 114969576) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one
PubChem CID114969576
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C10H9F3O3S/c1-17(15,16)3-2-9(14)10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3
InChIKeyQXUKOKUIMPYFGF-UHFFFAOYSA-N
XLogP1.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
2-ethoxy-1-(2,4,6-trifluorophenyl)ethanone
CID 115782948
1-(2,4,6-trifluorophenyl)but-3-yn-1-one
CID 114961965
1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969573
3-amino-1-(2,4-difluoro-6-methoxyphenyl)propan-1-one
CID 84783757
3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one
CID 163196629
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969589
1-(3,6-dimethylpyridazin-4-yl)-3-methylsulfonylpropan-1-one
CID 114983917
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
N-[(3-fluorophenyl)methyl]-N-methyl-3-methylsulfonylpropanamide
CID 78851523

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one (CID 114969576) is 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one is CS(=O)(=O)CCC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one?
The InChIKey is QXUKOKUIMPYFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-17(15,16)3-2-9(14)10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one?
3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one has a molecular weight of 266.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one is sourced from PubChem (CID 114969576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).