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

C13H10BrClO2S — CID 57175406

IUPAC2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccccc1-c1ccc(Cl)cc1Br
InChIInChI=1S/C13H10BrClO2S/c1-18(16,17)13-5-3-2-4-11(13)10-7-6-9(15)8-12(10)14/h2-8H,1H3
InChIKeyQGELLTJTEBTULY-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.17
Rot. Bonds2

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

2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene (PubChem CID 57175406) has the molecular formula C13H10BrClO2S and a molecular weight of 345.65 g/mol. Its IUPAC name is 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene
PubChem CID57175406
Molecular FormulaC13H10BrClO2S
Molecular Weight345.65 g/mol
Exact Mass343.93
IUPAC Name2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccccc1-c1ccc(Cl)cc1Br
InChIInChI=1S/C13H10BrClO2S/c1-18(16,17)13-5-3-2-4-11(13)10-7-6-9(15)8-12(10)14/h2-8H,1H3
InChIKeyQGELLTJTEBTULY-UHFFFAOYSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene?
The IUPAC name of 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene (CID 57175406) is 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene.
What is the SMILES notation for 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene?
The canonical SMILES for 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene is CS(=O)(=O)c1ccccc1-c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene?
The InChIKey is QGELLTJTEBTULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO2S/c1-18(16,17)13-5-3-2-4-11(13)10-7-6-9(15)8-12(10)14/h2-8H,1H3.
What are the key properties of 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene?
2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene has a molecular weight of 345.65 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-1-(2-methylsulfonylphenyl)benzene is sourced from PubChem (CID 57175406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).