4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene

C13H10BrFO2S — CID 91332887

IUPAC4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Br)ccc1-c1ccc(F)cc1
InChIInChI=1S/C13H10BrFO2S/c1-18(16,17)13-8-10(14)4-7-12(13)9-2-5-11(15)6-3-9/h2-8H,1H3
InChIKeyOGBUZNZIYYWJSC-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.66
Rot. Bonds2

About 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene

4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene (PubChem CID 91332887) has the molecular formula C13H10BrFO2S and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene
PubChem CID91332887
Molecular FormulaC13H10BrFO2S
Molecular Weight329.19 g/mol
Exact Mass327.96
IUPAC Name4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Br)ccc1-c1ccc(F)cc1
InChIInChI=1S/C13H10BrFO2S/c1-18(16,17)13-8-10(14)4-7-12(13)9-2-5-11(15)6-3-9/h2-8H,1H3
InChIKeyOGBUZNZIYYWJSC-UHFFFAOYSA-N
XLogP3.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene?
The IUPAC name of 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene (CID 91332887) is 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene?
The canonical SMILES for 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene is CS(=O)(=O)c1cc(Br)ccc1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene?
The InChIKey is OGBUZNZIYYWJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO2S/c1-18(16,17)13-8-10(14)4-7-12(13)9-2-5-11(15)6-3-9/h2-8H,1H3.
What are the key properties of 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene?
4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene has a molecular weight of 329.19 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-fluorophenyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 91332887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).