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MFCD05975150 molecular structure
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pentafluorophenyl 4-[2-nitro-4-(trifluoromethyl)phenoxy]benzene-1-sulfonate

ChemBase ID: 40345
Molecular Formular: C19H7F8NO6S
Molecular Mass: 529.3142056
Monoisotopic Mass: 528.98663371
SMILES and InChIs

SMILES:
c1(ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)S(=O)(=O)Oc1c(c(c(c(c1F)F)F)F)F
Canonical SMILES:
Fc1c(F)c(OS(=O)(=O)c2ccc(cc2)Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)c(c(c1F)F)F
InChI:
InChI=1S/C19H7F8NO6S/c20-13-14(21)16(23)18(17(24)15(13)22)34-35(31,32)10-4-2-9(3-5-10)33-12-6-1-8(19(25,26)27)7-11(12)28(29)30/h1-7H
InChIKey:
ZFSKHGHDIYRJMZ-UHFFFAOYSA-N

Cite this record

CBID:40345 http://www.chembase.cn/molecule-40345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 4-[2-nitro-4-(trifluoromethyl)phenoxy]benzene-1-sulfonate
IUPAC Traditional name
pentafluorophenyl 4-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonate
Synonyms
2,3,4,5,6-pentafluorophenyl 4-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulphonate
2,3,4,5,6-Pentafluorophenyl 4-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonate
MDL Number
MFCD05975150
PubChem SID
162045108
PubChem CID
2783118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.221701  LogD (pH = 7.4) 6.221701 
Log P 6.221701  Molar Refractivity 101.5616 cm3
Polarizability 37.592167 Å3 Polar Surface Area 98.42 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107 - 109 °C expand Show data source
107-109°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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