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

C13H10BrFO2S — CID 67694363

IUPAC2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C13H10BrFO2S/c1-18(16,17)11-6-7-12(13(14)8-11)9-2-4-10(15)5-3-9/h2-8H,1H3
InChIKeyJBBNTKLAIFAVPW-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.66
Rot. Bonds2

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

2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene (PubChem CID 67694363) has the molecular formula C13H10BrFO2S and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene
PubChem CID67694363
Molecular FormulaC13H10BrFO2S
Molecular Weight329.19 g/mol
Exact Mass327.96
IUPAC Name2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C13H10BrFO2S/c1-18(16,17)11-6-7-12(13(14)8-11)9-2-4-10(15)5-3-9/h2-8H,1H3
InChIKeyJBBNTKLAIFAVPW-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 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene?
The IUPAC name of 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene (CID 67694363) is 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene?
The canonical SMILES for 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene?
The InChIKey is JBBNTKLAIFAVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO2S/c1-18(16,17)11-6-7-12(13(14)8-11)9-2-4-10(15)5-3-9/h2-8H,1H3.
What are the key properties of 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene?
2-bromo-1-(4-fluorophenyl)-4-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 2-bromo-1-(4-fluorophenyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 67694363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).