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

C8H6BrF3O2S — CID 22315222

IUPAC4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H6BrF3O2S/c1-15(13,14)7-3-2-5(9)4-6(7)8(10,11)12/h2-4H,1H3
InChIKeyDJWJDMOGILQESS-UHFFFAOYSA-N
MW303.10 g/mol
LogP2.87
Rot. Bonds1

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

4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene (PubChem CID 22315222) has the molecular formula C8H6BrF3O2S and a molecular weight of 303.10 g/mol. Its IUPAC name is 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene
PubChem CID22315222
Molecular FormulaC8H6BrF3O2S
Molecular Weight303.10 g/mol
Exact Mass301.92
IUPAC Name4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H6BrF3O2S/c1-15(13,14)7-3-2-5(9)4-6(7)8(10,11)12/h2-4H,1H3
InChIKeyDJWJDMOGILQESS-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene (CID 22315222) is 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene is CS(=O)(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is DJWJDMOGILQESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O2S/c1-15(13,14)7-3-2-5(9)4-6(7)8(10,11)12/h2-4H,1H3.
What are the key properties of 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene?
4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 303.10 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylsulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 22315222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).