1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one

C12H14BrFO3S — CID 114974614

IUPAC1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFO3S/c1-2-18(16,17)7-3-4-12(15)9-5-6-10(13)11(14)8-9/h5-6,8H,2-4,7H2,1H3
InChIKeyDHJHMGONSFJYCL-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.99
Rot. Bonds6

About 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one

1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one (PubChem CID 114974614) has the molecular formula C12H14BrFO3S and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
PubChem CID114974614
Molecular FormulaC12H14BrFO3S
Molecular Weight337.21 g/mol
Exact Mass335.98
IUPAC Name1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFO3S/c1-2-18(16,17)7-3-4-12(15)9-5-6-10(13)11(14)8-9/h5-6,8H,2-4,7H2,1H3
InChIKeyDHJHMGONSFJYCL-UHFFFAOYSA-N
XLogP2.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one 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

1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 116547249
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785666
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
1-(4-bromo-3-fluorophenyl)-3-cyclopropylpropan-1-one
CID 114978332
1-(4-bromo-3-fluorophenyl)-3-phenylpropan-1-one
CID 24725587
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965452
1-(2,6-dimethyl-4-pyridinyl)-4-ethylsulfonylbutan-1-one
CID 107502536
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one (CID 114974614) is 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one?
The InChIKey is DHJHMGONSFJYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3S/c1-2-18(16,17)7-3-4-12(15)9-5-6-10(13)11(14)8-9/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one?
1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one has a molecular weight of 337.21 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 114974614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).