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1133116-35-4 molecular structure
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2-bromo-1-methyl-4-trifluoromethanesulfonylbenzene

ChemBase ID: 290543
Molecular Formular: C8H6BrF3O2S
Molecular Mass: 303.0962496
Monoisotopic Mass: 301.92239709
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(C)c(Br)c1)C(F)(F)F
Canonical SMILES:
Cc1ccc(cc1Br)S(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C8H6BrF3O2S/c1-5-2-3-6(4-7(5)9)15(13,14)8(10,11)12/h2-4H,1H3
InChIKey:
PDRSFVRQMMJWTI-UHFFFAOYSA-N

Cite this record

CBID:290543 http://www.chembase.cn/molecule-290543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-methyl-4-trifluoromethanesulfonylbenzene
IUPAC Traditional name
2-bromo-1-methyl-4-trifluoromethanesulfonylbenzene
Synonyms
2-Bromo-1-methyl-4-((trifluoromethyl)sulfonyl)benzene
CAS Number
1133116-35-4
PubChem SID
180676074
PubChem CID
46739387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229736 Please log in.
Data Source Data ID
PubChem 46739387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.204139  LogD (pH = 7.4) 4.204139 
Log P 4.204139  Molar Refractivity 52.5556 cm3
Polarizability 20.726303 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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