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138333-09-2 molecular structure
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ethyl (2S)-4-phenyl-2-(trifluoromethanesulfonyloxy)butanoate

ChemBase ID: 176671
Molecular Formular: C13H15F3O5S
Molecular Mass: 340.3154096
Monoisotopic Mass: 340.05922924
SMILES and InChIs

SMILES:
c1ccccc1CC[C@@H](C(=O)OCC)OS(=O)(=O)C(F)(F)F
Canonical SMILES:
CCOC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)CCc1ccccc1
InChI:
InChI=1S/C13H15F3O5S/c1-2-20-12(17)11(21-22(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
InChIKey:
UDJNHUAEPSYCRU-NSHDSACASA-N

Cite this record

CBID:176671 http://www.chembase.cn/molecule-176671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-4-phenyl-2-(trifluoromethanesulfonyloxy)butanoate
IUPAC Traditional name
ethyl (2S)-4-phenyl-2-(trifluoromethanesulfonyloxy)butanoate
Synonyms
Ethyl 2(S)-[(Trifluoromethylsulfonyl)oxy]-4-phenylbutyrate
(S)-α-[[(Trifluoromethyl)sulfonyl]oxy]benzenebutanoic Acid Ethyl Ester
4-Phenyl-2-(S)-trifluoromethanesulfonyloxy-butyric Acid, Ethyl Ester
CAS Number
138333-09-2
PubChem SID
164232581
PubChem CID
10132022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P337425 external link Add to cart
PubChem 10132022 external link
Data Source Data ID Price
TRC
P337425 external link Add to cart Please log in.
Data Source Data ID
PubChem 10132022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1763425  LogD (pH = 7.4) 4.1763425 
Log P 4.1763425  Molar Refractivity 70.7804 cm3
Polarizability 28.401371 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Thick Yellowish Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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