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MFCD05975144 molecular structure
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pentafluorophenyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate

ChemBase ID: 40339
Molecular Formular: C17H15F5O3S
Molecular Mass: 394.356216
Monoisotopic Mass: 394.06620644
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)Oc1c(c(c(c(c1F)F)F)F)F
Canonical SMILES:
Cc1c(C)c(C)c(c(c1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)C)C
InChI:
InChI=1S/C17H15F5O3S/c1-6-7(2)9(4)17(10(5)8(6)3)26(23,24)25-16-14(21)12(19)11(18)13(20)15(16)22/h1-5H3
InChIKey:
JGEDRIPJERBADH-UHFFFAOYSA-N

Cite this record

CBID:40339 http://www.chembase.cn/molecule-40339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate
IUPAC Traditional name
pentafluorophenyl 2,3,4,5,6-pentamethylbenzenesulfonate
Synonyms
2,3,4,5,6-Pentafluorophenyl 2,3,4,5,6-pentamethylbenzenesulfonate
2,3,4,5,6-Pentafluorophenyl 2,3,4,5,6-pentamethylbenzenesulphonate
MDL Number
MFCD05975144
PubChem SID
162045102
PubChem CID
2782926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.4706883  LogD (pH = 7.4) 6.4706883 
Log P 6.4706883  Molar Refractivity 87.2284 cm3
Polarizability 32.37052 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151 - 153 °C expand Show data source
151-153°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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