4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene

C8H6BrF3O3S — CID 53418035

IUPAC4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene
SMILESCS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H6BrF3O3S/c1-16(13,14)7-3-2-5(9)4-6(7)15-8(10,11)12/h2-4H,1H3
InChIKeyBTIZYKDXEHWPSN-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.75
Rot. Bonds2

About 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene

4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene (PubChem CID 53418035) has the molecular formula C8H6BrF3O3S and a molecular weight of 319.10 g/mol. Its IUPAC name is 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene
PubChem CID53418035
Molecular FormulaC8H6BrF3O3S
Molecular Weight319.10 g/mol
Exact Mass317.92
IUPAC Name4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene
SMILESCS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C8H6BrF3O3S/c1-16(13,14)7-3-2-5(9)4-6(7)15-8(10,11)12/h2-4H,1H3
InChIKeyBTIZYKDXEHWPSN-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene (CID 53418035) is 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene is CS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene?
The InChIKey is BTIZYKDXEHWPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S/c1-16(13,14)7-3-2-5(9)4-6(7)15-8(10,11)12/h2-4H,1H3.
What are the key properties of 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene?
4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene has a molecular weight of 319.10 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 53418035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).