(5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate

C8H5BrF4O3S — CID 122237390

IUPAC(5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(F)c(OS(=O)(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrF4O3S/c1-4-2-6(10)7(3-5(4)9)16-17(14,15)8(11,12)13/h2-3H,1H3
InChIKeySRJJQJWYFZHTRL-UHFFFAOYSA-N
MW337.09 g/mol
LogP3.13
Rot. Bonds2

About (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate

(5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate (PubChem CID 122237390) has the molecular formula C8H5BrF4O3S and a molecular weight of 337.09 g/mol. Its IUPAC name is (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate
PubChem CID122237390
Molecular FormulaC8H5BrF4O3S
Molecular Weight337.09 g/mol
Exact Mass335.91
IUPAC Name(5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(F)c(OS(=O)(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C8H5BrF4O3S/c1-4-2-6(10)7(3-5(4)9)16-17(14,15)8(11,12)13/h2-3H,1H3
InChIKeySRJJQJWYFZHTRL-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-3,5-dimethylphenyl trifluoromethanesulfonate
CID 57978838
[4-(2-Bromoethyl)phenyl] trifluoromethanesulfonate
CID 134897930
2-Bromo-4-methyl-1-(trifluoromethylsulfonyloxy)benzene
CID 14982721
(4-Bromo-2-methylphenyl) trifluoromethanesulfonate
CID 22390461
[4-Bromo-2-(1,1-difluoroethyl)phenyl] trifluoromethanesulfonate
CID 22574872
4-Bromo-3-methylphenyl trifluoromethanesulphonate
CID 59928347
[4-Bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87367295
[4-Bromo-3-(bromomethyl)phenyl] trifluoromethanesulfonate
CID 87367527
(3-Bromo-5-methylphenyl) trifluoromethanesulfonate
CID 91075160
[3-Fluoro-4-(trifluoromethyl)phenyl] methanesulfonate
CID 118593234
[3,5-Difluoro-4-(trifluoromethyl)phenyl] methanesulfonate
CID 118593235
[2-Fluoro-4-(trifluoromethyl)phenyl] methanesulfonate
CID 118593243

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate (CID 122237390) is (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate is Cc1cc(F)c(OS(=O)(=O)C(F)(F)F)cc1Br.
What is the InChIKey of (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate?
The InChIKey is SRJJQJWYFZHTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4O3S/c1-4-2-6(10)7(3-5(4)9)16-17(14,15)8(11,12)13/h2-3H,1H3.
What are the key properties of (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate?
(5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate has a molecular weight of 337.09 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluoro-4-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122237390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).