1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene

C8H6BrF3O2S — CID 59594178

IUPAC1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCc1cc(S(=O)(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C8H6BrF3O2S/c1-5-4-6(2-3-7(5)9)15(13,14)8(10,11)12/h2-4H,1H3
InChIKeyOSRFQHIAYGVFCW-UHFFFAOYSA-N
MW303.10 g/mol
LogP3.05
Rot. Bonds1

About 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene

1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene (PubChem CID 59594178) has the molecular formula C8H6BrF3O2S and a molecular weight of 303.10 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene
PubChem CID59594178
Molecular FormulaC8H6BrF3O2S
Molecular Weight303.10 g/mol
Exact Mass301.92
IUPAC Name1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCc1cc(S(=O)(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C8H6BrF3O2S/c1-5-4-6(2-3-7(5)9)15(13,14)8(10,11)12/h2-4H,1H3
InChIKeyOSRFQHIAYGVFCW-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene (CID 59594178) is 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene is Cc1cc(S(=O)(=O)C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is OSRFQHIAYGVFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O2S/c1-5-4-6(2-3-7(5)9)15(13,14)8(10,11)12/h2-4H,1H3.
What are the key properties of 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene?
1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 303.10 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 59594178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).