1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene

C8H6BrF3O3S — CID 162523323

IUPAC1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene
SMILESCS(=O)(=O)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H6BrF3O3S/c1-16(13,14)7-3-5(9)2-6(4-7)15-8(10,11)12/h2-4H,1H3
InChIKeyFSWYUXOCSSZCHW-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.75
Rot. Bonds2

About 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene

1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene (PubChem CID 162523323) has the molecular formula C8H6BrF3O3S and a molecular weight of 319.10 g/mol. Its IUPAC name is 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene
PubChem CID162523323
Molecular FormulaC8H6BrF3O3S
Molecular Weight319.10 g/mol
Exact Mass317.92
IUPAC Name1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene
SMILESCS(=O)(=O)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C8H6BrF3O3S/c1-16(13,14)7-3-5(9)2-6(4-7)15-8(10,11)12/h2-4H,1H3
InChIKeyFSWYUXOCSSZCHW-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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Related Compounds

3-Bromo-5-methoxybenzene-1-sulfonyl chloride
CID 51000084
3-Bromo-5-methoxybenzene-1-sulfonamide
CID 51000085
3-Bromo-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 86811465
Lithium(1+) 3-bromo-5-(difluoromethoxy)benzene-1-sulfinate
CID 165588972
3-Bromo-5-(difluoromethoxy)benzene-1-sulfonyl chloride
CID 165606263
4-Bromo-2-ethenylsulfonyl-1-methoxybenzene
CID 23466786
1-Bromo-4-(ethylsulfonyl)-2-methoxybenzene
CID 86723237
2-Bromo-4-trifluoromethoxythioanisole
CID 26986226
4-Bromo-2-(trifluoromethoxy)thioanisole
CID 18711473
4-Bromo-2-(difluoromethoxy)thioanisole
CID 18711474
4-Bromo-1-methanesulfonyl-2-(trifluoromethoxy)benzene
CID 53418035
1-Methoxy-3-(trifluoromethylsulfonyl)benzene
CID 53866354

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene (CID 162523323) is 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene is CS(=O)(=O)c1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene?
The InChIKey is FSWYUXOCSSZCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S/c1-16(13,14)7-3-5(9)2-6(4-7)15-8(10,11)12/h2-4H,1H3.
What are the key properties of 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene?
1-bromo-3-methylsulfonyl-5-(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 1-bromo-3-methylsulfonyl-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 162523323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).