2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone

C12H14F2O3S — CID 64643753

IUPAC2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone
SMILESCCC(C)S(=O)(=O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O3S/c1-3-8(2)18(16,17)7-12(15)9-4-5-10(13)11(14)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyCQXAEPVWFMVQEM-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.36
Rot. Bonds5

About 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone

2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone (PubChem CID 64643753) has the molecular formula C12H14F2O3S and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone
PubChem CID64643753
Molecular FormulaC12H14F2O3S
Molecular Weight276.30 g/mol
Exact Mass276.06
IUPAC Name2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone
SMILESCCC(C)S(=O)(=O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O3S/c1-3-8(2)18(16,17)7-12(15)9-4-5-10(13)11(14)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyCQXAEPVWFMVQEM-UHFFFAOYSA-N
XLogP2.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510
2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone
CID 64643554
2-butan-2-ylsulfonyl-1-(4-ethoxyphenyl)ethanone
CID 64643547
ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636166
2-butan-2-yloxy-1-(3,4-difluorophenyl)ethanone
CID 60904694
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
1-(3,4-difluorophenyl)pentane-1,3-dione
CID 23234486
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
1-(3,4-difluorophenyl)-2-[2-methylpropyl(pentan-3-yl)amino]ethanone
CID 79491183
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
CID 7154074
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone
CID 112662119

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone (CID 64643753) is 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone is CCC(C)S(=O)(=O)CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone?
The InChIKey is CQXAEPVWFMVQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3S/c1-3-8(2)18(16,17)7-12(15)9-4-5-10(13)11(14)6-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone?
2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone has a molecular weight of 276.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 64643753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).