4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene

C13H10BrClO2S — CID 58521831

IUPAC4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Br)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C13H10BrClO2S/c1-18(16,17)13-8-10(14)5-6-12(13)9-3-2-4-11(15)7-9/h2-8H,1H3
InChIKeyIRLSGPXJLJXGED-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.17
Rot. Bonds2

About 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene

4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene (PubChem CID 58521831) has the molecular formula C13H10BrClO2S and a molecular weight of 345.65 g/mol. Its IUPAC name is 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene
PubChem CID58521831
Molecular FormulaC13H10BrClO2S
Molecular Weight345.65 g/mol
Exact Mass343.93
IUPAC Name4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(Br)ccc1-c1cccc(Cl)c1
InChIInChI=1S/C13H10BrClO2S/c1-18(16,17)13-8-10(14)5-6-12(13)9-3-2-4-11(15)7-9/h2-8H,1H3
InChIKeyIRLSGPXJLJXGED-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 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene?
The IUPAC name of 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene (CID 58521831) is 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene?
The canonical SMILES for 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene is CS(=O)(=O)c1cc(Br)ccc1-c1cccc(Cl)c1.
What is the InChIKey of 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene?
The InChIKey is IRLSGPXJLJXGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO2S/c1-18(16,17)13-8-10(14)5-6-12(13)9-3-2-4-11(15)7-9/h2-8H,1H3.
What are the key properties of 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene?
4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene 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 4-bromo-1-(3-chlorophenyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 58521831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).