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122135-83-5 molecular structure
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ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate

ChemBase ID: 800314
Molecular Formular: C10H13F3O5S
Molecular Mass: 302.2674296
Monoisotopic Mass: 302.04357918
SMILES and InChIs

SMILES:
C1(=C(CCCC1)OS(=O)(=O)C(F)(F)F)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1=C(CCCC1)OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C10H13F3O5S/c1-2-17-9(14)7-5-3-4-6-8(7)18-19(15,16)10(11,12)13/h2-6H2,1H3
InChIKey:
VWIUHGUFSGOXDX-UHFFFAOYSA-N

Cite this record

CBID:800314 http://www.chembase.cn/molecule-800314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
IUPAC Traditional name
ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
Synonyms
2-Trifluoromethanesulfonyloxy-cyclohex-1-enecarboxylic acid ethyl ester
CAS Number
122135-83-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15763 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.164101  LogD (pH = 7.4) 3.164101 
Log P 3.164101  Molar Refractivity 59.4887 cm3
Polarizability 23.550184 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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