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129815-48-1 molecular structure
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pentafluorophenyl 2-(acetylsulfanyl)acetate

ChemBase ID: 158476
Molecular Formular: C10H5F5O3S
Molecular Mass: 300.201916
Monoisotopic Mass: 299.98795612
SMILES and InChIs

SMILES:
CC(=O)SCC(=O)Oc1c(c(c(c(c1F)F)F)F)F
Canonical SMILES:
O=C(Oc1c(F)c(F)c(c(c1F)F)F)CSC(=O)C
InChI:
InChI=1S/C10H5F5O3S/c1-3(16)19-2-4(17)18-10-8(14)6(12)5(11)7(13)9(10)15/h2H2,1H3
InChIKey:
VAVNEUKAWUEHAG-UHFFFAOYSA-N

Cite this record

CBID:158476 http://www.chembase.cn/molecule-158476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 2-(acetylsulfanyl)acetate
IUPAC Traditional name
pentafluorophenyl 2-(acetylsulfanyl)acetate
Synonyms
Pentafluorophenyl S-acetylthioglycolate
Pentafluorophenyl (acetylthio)acetate
S-Acetylthioglycolic acid pentafluorophenyl ester
五氟苯基(乙酰巯基)乙酸酯
S-乙酰基巯基乙酸五氟苯酯
CAS Number
129815-48-1
MDL Number
MFCD00276401
Beilstein Number
8073766
PubChem SID
162252612
24846410
PubChem CID
3569623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
09778 external link Add to cart Please log in.
Data Source Data ID
PubChem 3569623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3611894  LogD (pH = 7.4) 2.3611894 
Log P 2.3611894  Molar Refractivity 55.5694 cm3
Polarizability 20.85105 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)
Melting Point
45-49 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C10H5F5O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 09778 external link
Other Notes
Reagent for modifying resin-bound, protected peptides1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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