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135206-84-7 molecular structure
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2,2-difluoroethyl 4-methylbenzene-1-sulfonate

ChemBase ID: 11917
Molecular Formular: C9H10F2O3S
Molecular Mass: 236.2357064
Monoisotopic Mass: 236.03187162
SMILES and InChIs

SMILES:
c1(ccc(cc1)C)S(=O)(=O)OCC(F)F
Canonical SMILES:
FC(COS(=O)(=O)c1ccc(cc1)C)F
InChI:
InChI=1S/C9H10F2O3S/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5,9H,6H2,1H3
InChIKey:
ZUBSOOAAXYCXMN-UHFFFAOYSA-N

Cite this record

CBID:11917 http://www.chembase.cn/molecule-11917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-difluoroethyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
2,2-difluoroethyl 4-methylbenzenesulfonate
Synonyms
2,2-Difluoroethyl p-toluenesulfonate
2,2-Difluoroethyl tosylate
2,2-Difluoroethyl (4-methylphenyl)sulphonate 97%
2,2-difluoroethyl 4-methylbenzene-1-sulfonate
CAS Number
135206-84-7
MDL Number
MFCD04038284
PubChem SID
160975224
PubChem CID
2782312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5118704  LogD (pH = 7.4) 2.5118704 
Log P 2.5118704  Molar Refractivity 50.7644 cm3
Polarizability 20.232376 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)
Hydrophobicity(logP)
1.895 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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