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312-66-3 molecular structure
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2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzene-1-sulfonate

ChemBase ID: 6517
Molecular Formular: C11H9F7O3S
Molecular Mass: 354.2411824
Monoisotopic Mass: 354.01606269
SMILES and InChIs

SMILES:
c1c(ccc(c1)S(=O)(=O)OCC(C(C(F)(F)F)(F)F)(F)F)C
Canonical SMILES:
FC(C(C(F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
InChI:
InChI=1S/C11H9F7O3S/c1-7-2-4-8(5-3-7)22(19,20)21-6-9(12,13)10(14,15)11(16,17)18/h2-5H,6H2,1H3
InChIKey:
NVBRUIASHQWABC-UHFFFAOYSA-N

Cite this record

CBID:6517 http://www.chembase.cn/molecule-6517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate
Synonyms
2,2,3,3,4,4,4-Heptafluorobutyl p-toluenesulfonate
1H,1H-Heptafluorobutyl 4-toluenesulphonate 97%
CAS Number
312-66-3
MDL Number
MFCD00401637
PubChem SID
160969824
PubChem CID
2063399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2063399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4019165  LogD (pH = 7.4) 4.4019165 
Log P 4.4019165  Molar Refractivity 60.9901 cm3
Polarizability 23.542545 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)
Flash Point
>110°C expand Show data source
Density
1.4 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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