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

C7H3BrF4O2S — CID 86725083

IUPAC4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C7H3BrF4O2S/c8-4-1-2-6(5(9)3-4)15(13,14)7(10,11)12/h1-3H
InChIKeyYSSZDMPAUIKCLF-UHFFFAOYSA-N
MW307.06 g/mol
LogP2.88
Rot. Bonds1

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

4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene (PubChem CID 86725083) has the molecular formula C7H3BrF4O2S and a molecular weight of 307.06 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene
PubChem CID86725083
Molecular FormulaC7H3BrF4O2S
Molecular Weight307.06 g/mol
Exact Mass305.90
IUPAC Name4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C7H3BrF4O2S/c8-4-1-2-6(5(9)3-4)15(13,14)7(10,11)12/h1-3H
InChIKeyYSSZDMPAUIKCLF-UHFFFAOYSA-N
XLogP2.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.06
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 116527334
1-fluoro-2-(trifluoromethylsulfonyl)benzene;ruthenium
CID 159777789
4-bromo-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 116528761
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
CID 97455770
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-bromo-2-fluoro-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 116527730
4-bromo-N-cyclooctyl-2-fluorobenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene (CID 86725083) is 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene is O=S(=O)(c1ccc(Br)cc1F)C(F)(F)F.
What is the InChIKey of 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene?
The InChIKey is YSSZDMPAUIKCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF4O2S/c8-4-1-2-6(5(9)3-4)15(13,14)7(10,11)12/h1-3H.
What are the key properties of 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene?
4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene has a molecular weight of 307.06 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 86725083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).