1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one

C13H15F3O3S — CID 58026162

IUPAC1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one
SMILESCC(C)(CC(=O)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H15F3O3S/c1-12(2,8-11(17)13(14,15)16)9-6-4-5-7-10(9)20(3,18)19/h4-7H,8H2,1-3H3
InChIKeyOOGPBJCMDVRXSE-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.89
Rot. Bonds4

About 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one

1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one (PubChem CID 58026162) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one
PubChem CID58026162
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one
SMILESCC(C)(CC(=O)C(F)(F)F)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H15F3O3S/c1-12(2,8-11(17)13(14,15)16)9-6-4-5-7-10(9)20(3,18)19/h4-7H,8H2,1-3H3
InChIKeyOOGPBJCMDVRXSE-UHFFFAOYSA-N
XLogP2.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one (CID 58026162) is 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one is CC(C)(CC(=O)C(F)(F)F)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one?
The InChIKey is OOGPBJCMDVRXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-12(2,8-11(17)13(14,15)16)9-6-4-5-7-10(9)20(3,18)19/h4-7H,8H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one?
1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one has a molecular weight of 308.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-4-(2-methylsulfonylphenyl)pentan-2-one is sourced from PubChem (CID 58026162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).