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MFCD05975123 molecular structure
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pentafluorophenyl 4-chlorobenzene-1-sulfonate

ChemBase ID: 39857
Molecular Formular: C12H4ClF5O3S
Molecular Mass: 358.668376
Monoisotopic Mass: 357.94898377
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C12H4ClF5O3S/c13-5-1-3-6(4-2-5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H
InChIKey:
CTIXAMGKQZEHIH-UHFFFAOYSA-N

Cite this record

CBID:39857 http://www.chembase.cn/molecule-39857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 4-chlorobenzene-1-sulfonate
IUPAC Traditional name
pentafluorophenyl 4-chlorobenzenesulfonate
Synonyms
2,3,4,5,6-Pentafluorophenyl 4-chlorobenzenesulphonate
2,3,4,5,6-Pentafluorophenyl 4-chlorobenzenesulfonate
MDL Number
MFCD05975123
PubChem SID
161003164
PubChem CID
2783099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.507626  LogD (pH = 7.4) 4.507626 
Log P 4.507626  Molar Refractivity 66.8272 cm3
Polarizability 25.794252 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
56 - 58 °C expand Show data source
56-58°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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