1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene

C13H9BrF2O2S — CID 23451412

IUPAC1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccccc1-c1cc(F)c(F)cc1Br
InChIInChI=1S/C13H9BrF2O2S/c1-19(17,18)13-5-3-2-4-8(13)9-6-11(15)12(16)7-10(9)14/h2-7H,1H3
InChIKeyNQNIAWGEVOWUDW-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.80
Rot. Bonds2

About 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene

1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene (PubChem CID 23451412) has the molecular formula C13H9BrF2O2S and a molecular weight of 347.18 g/mol. Its IUPAC name is 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene
PubChem CID23451412
Molecular FormulaC13H9BrF2O2S
Molecular Weight347.18 g/mol
Exact Mass345.95
IUPAC Name1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccccc1-c1cc(F)c(F)cc1Br
InChIInChI=1S/C13H9BrF2O2S/c1-19(17,18)13-5-3-2-4-8(13)9-6-11(15)12(16)7-10(9)14/h2-7H,1H3
InChIKeyNQNIAWGEVOWUDW-UHFFFAOYSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene?
The IUPAC name of 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene (CID 23451412) is 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene is CS(=O)(=O)c1ccccc1-c1cc(F)c(F)cc1Br.
What is the InChIKey of 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene?
The InChIKey is NQNIAWGEVOWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2O2S/c1-19(17,18)13-5-3-2-4-8(13)9-6-11(15)12(16)7-10(9)14/h2-7H,1H3.
What are the key properties of 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene?
1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene has a molecular weight of 347.18 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-difluoro-2-(2-methylsulfonylphenyl)benzene is sourced from PubChem (CID 23451412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).