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2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzene-1-sulfonate
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ChemBase ID:
6517
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Molecular Formular:
C11H9F7O3S
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Molecular Mass:
354.2411824
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Monoisotopic Mass:
354.01606269
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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
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Cite this record
CBID:6517 http://www.chembase.cn/molecule-6517.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzene-1-sulfonate
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IUPAC Traditional name
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2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate
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Synonyms
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2,2,3,3,4,4,4-Heptafluorobutyl p-toluenesulfonate
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1H,1H-Heptafluorobutyl 4-toluenesulphonate 97%
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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4.4019165
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LogD (pH = 7.4)
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4.4019165
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Log P
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4.4019165
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Molar Refractivity
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60.9901 cm3
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Polarizability
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23.542545 Å3
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Polar Surface Area
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43.37 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent