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MFCD05975148 molecular structure
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pentafluorophenyl 2-(trifluoromethyl)benzene-1-sulfonate

ChemBase ID: 40343
Molecular Formular: C13H4F8O3S
Molecular Mass: 392.2212856
Monoisotopic Mass: 391.97534075
SMILES and InChIs

SMILES:
c1(ccccc1C(F)(F)F)S(=O)(=O)Oc1c(c(c(c(c1F)F)F)F)F
Canonical SMILES:
Fc1c(OS(=O)(=O)c2ccccc2C(F)(F)F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C13H4F8O3S/c14-7-8(15)10(17)12(11(18)9(7)16)24-25(22,23)6-4-2-1-3-5(6)13(19,20)21/h1-4H
InChIKey:
DODLENXBAALXTM-UHFFFAOYSA-N

Cite this record

CBID:40343 http://www.chembase.cn/molecule-40343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 2-(trifluoromethyl)benzene-1-sulfonate
IUPAC Traditional name
pentafluorophenyl 2-(trifluoromethyl)benzenesulfonate
Synonyms
2,3,4,5,6-pentafluorophenyl 2-(trifluoromethyl)benzenesulphonate
2,3,4,5,6-Pentafluorophenyl 2-(trifluoromethyl)benzenesulfonate
MDL Number
MFCD05975148
PubChem SID
162045106
PubChem CID
2783116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.78143  LogD (pH = 7.4) 4.78143 
Log P 4.78143  Molar Refractivity 67.9961 cm3
Polarizability 25.481535 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 80 °C expand Show data source
79-80°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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