2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone

C16H14BrFO3S — CID 170992234

IUPAC2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(=O)CBr)ccc2F)cc1
InChIInChI=1S/C16H14BrFO3S/c1-2-22(20,21)13-6-3-11(4-7-13)14-9-12(16(19)10-17)5-8-15(14)18/h3-9H,2,10H2,1H3
InChIKeyAPCOPRKDUPSKJJ-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.86
Rot. Bonds5

About 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone

2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone (PubChem CID 170992234) has the molecular formula C16H14BrFO3S and a molecular weight of 385.25 g/mol. Its IUPAC name is 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone
PubChem CID170992234
Molecular FormulaC16H14BrFO3S
Molecular Weight385.25 g/mol
Exact Mass383.98
IUPAC Name2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(=O)CBr)ccc2F)cc1
InChIInChI=1S/C16H14BrFO3S/c1-2-22(20,21)13-6-3-11(4-7-13)14-9-12(16(19)10-17)5-8-15(14)18/h3-9H,2,10H2,1H3
InChIKeyAPCOPRKDUPSKJJ-UHFFFAOYSA-N
XLogP3.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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2-bromo-1-(2-fluoro-5-methylsulfonylphenyl)ethanone
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1-(4-acetyl-3-fluorophenyl)-2-bromoethanone
CID 19853167
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
2-bromo-1-(2-fluoro-4-methylsulfonylphenyl)ethanone
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3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone (CID 170992234) is 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone is CCS(=O)(=O)c1ccc(-c2cc(C(=O)CBr)ccc2F)cc1.
What is the InChIKey of 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone?
The InChIKey is APCOPRKDUPSKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3S/c1-2-22(20,21)13-6-3-11(4-7-13)14-9-12(16(19)10-17)5-8-15(14)18/h3-9H,2,10H2,1H3.
What are the key properties of 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone?
2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone has a molecular weight of 385.25 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]ethanone is sourced from PubChem (CID 170992234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).