4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene

C13H10BrFO2S — CID 22285273

IUPAC4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccccc1-c1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFO2S/c1-18(16,17)13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15/h2-8H,1H3
InChIKeyTUWIDKLZDCNLFH-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.66
Rot. Bonds2

About 4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene

4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene (PubChem CID 22285273) has the molecular formula C13H10BrFO2S and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene
PubChem CID22285273
Molecular FormulaC13H10BrFO2S
Molecular Weight329.19 g/mol
Exact Mass327.96
IUPAC Name4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccccc1-c1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFO2S/c1-18(16,17)13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15/h2-8H,1H3
InChIKeyTUWIDKLZDCNLFH-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-fluoro-2-(2-methylsulfonylphenyl)benzene?
The IUPAC name of 4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene (CID 22285273) is 4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene.
What is the SMILES notation for 4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene?
The canonical SMILES for 4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene is CS(=O)(=O)c1ccccc1-c1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene?
The InChIKey is TUWIDKLZDCNLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO2S/c1-18(16,17)13-5-3-2-4-10(13)11-8-9(14)6-7-12(11)15/h2-8H,1H3.
What are the key properties of 4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene?
4-bromo-1-fluoro-2-(2-methylsulfonylphenyl)benzene 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-fluoro-2-(2-methylsulfonylphenyl)benzene is sourced from PubChem (CID 22285273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).