1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one

C11H11F3O3S — CID 67391018

IUPAC1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O3S/c1-7(15)5-8-3-4-10(18(2,16)17)9(6-8)11(12,13)14/h3-4,6H,5H2,1-2H3
InChIKeyCJIRPFZRLXOCHJ-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.24
Rot. Bonds3

About 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one

1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 67391018) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID67391018
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O3S/c1-7(15)5-8-3-4-10(18(2,16)17)9(6-8)11(12,13)14/h3-4,6H,5H2,1-2H3
InChIKeyCJIRPFZRLXOCHJ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one (CID 67391018) is 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one is CC(=O)Cc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is CJIRPFZRLXOCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-7(15)5-8-3-4-10(18(2,16)17)9(6-8)11(12,13)14/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one?
1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 280.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 67391018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).