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84877-48-5 molecular structure
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1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate

ChemBase ID: 796595
Molecular Formular: C9H5BrF6O3S
Molecular Mass: 387.0936192
Monoisotopic Mass: 385.90469634
SMILES and InChIs

SMILES:
C(S(=O)(=O)OC(C(F)(F)F)c1ccc(cc1)Br)(F)(F)F
Canonical SMILES:
FC(C(c1ccc(cc1)Br)OS(=O)(=O)C(F)(F)F)(F)F
InChI:
InChI=1S/C9H5BrF6O3S/c10-6-3-1-5(2-4-6)7(8(11,12)13)19-20(17,18)9(14,15)16/h1-4,7H
InChIKey:
MBXWQSSLQSIJEP-UHFFFAOYSA-N

Cite this record

CBID:796595 http://www.chembase.cn/molecule-796595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
IUPAC Traditional name
1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
Synonyms
1-(4-BroMophenyl)-2,2,2-trifluoroethyl trifluoroMethanesulfonate
CAS Number
84877-48-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3543 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3543 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0340867  LogD (pH = 7.4) 5.0340867 
Log P 5.0340867  Molar Refractivity 58.8199 cm3
Polarizability 23.417467 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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