1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone

C11H12F2O3S — CID 64637510

IUPAC1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
SMILESCC(C)S(=O)(=O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O3S/c1-7(2)17(15,16)6-11(14)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyLTXHXCRXPCTEHU-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.97
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone

1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone (PubChem CID 64637510) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
PubChem CID64637510
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
SMILESCC(C)S(=O)(=O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O3S/c1-7(2)17(15,16)6-11(14)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyLTXHXCRXPCTEHU-UHFFFAOYSA-N
XLogP1.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone
CID 64643753
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636166
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
CID 7154074
2-butan-2-yloxy-1-(3,4-difluorophenyl)ethanone
CID 60904694
1-(3,4-difluorophenyl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62333770
1-(3,4-difluorophenyl)pentane-1,3-dione
CID 23234486
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105388
1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone
CID 112662119
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone (CID 64637510) is 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone is CC(C)S(=O)(=O)CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone?
The InChIKey is LTXHXCRXPCTEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-7(2)17(15,16)6-11(14)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone?
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone has a molecular weight of 262.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone is sourced from PubChem (CID 64637510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).