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4156-16-5 molecular structure
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2-ethyl-5-(3-sulfonatophenyl)-1,2-oxazol-2-ium

ChemBase ID: 103249
Molecular Formular: C11H11NO4S
Molecular Mass: 253.27434
Monoisotopic Mass: 253.04087884
SMILES and InChIs

SMILES:
CC[n+]1ccc(o1)c1cc(ccc1)S(=O)(=O)[O-]
Canonical SMILES:
CC[n+]1ccc(o1)c1cccc(c1)S(=O)(=O)[O-]
InChI:
InChI=1S/C11H11NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8H,2H2,1H3
InChIKey:
MWOOKDULMBMMPN-UHFFFAOYSA-N

Cite this record

CBID:103249 http://www.chembase.cn/molecule-103249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-5-(3-sulfonatophenyl)-1,2-oxazol-2-ium
IUPAC Traditional name
2-ethyl-5-(3-sulfonatophenyl)-1,2-oxazol-2-ium
Synonyms
2-Ethyl-5-phenylisoxazolium-3′-sulfonate
Woodward’s reagent K
Woodward's Reagent K
NEPIS
N-ETHYL-5-PHENYLISOXAZOLIUM-3'-SULFONATE
Woodwards reagent K
2-Ethyl-5-phenylisoxazolium-3′-sulfonate
2-乙基-5-苯基异噁唑-3′-磺酸盐
伍德沃德试剂 K
伍德沃德试剂 K
2-乙基-5-苯基异噁唑-3'-磺酸盐
CAS Number
4156-16-5
EC Number
223-988-7
MDL Number
MFCD00012128
Beilstein Number
4149224
PubChem SID
24890154
162090642
24894560
PubChem CID
77804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.3143146  H Acceptors
H Donor LogD (pH = 5.5) 0.1675258 
LogD (pH = 7.4) 0.16752581  Log P -1.9686742 
Molar Refractivity 84.0678 cm3 Polarizability 25.636133 Å3
Polar Surface Area 74.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216-219 °C (dec.) expand Show data source
220 °C (dec.)(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
≥97.0% (T) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H11NO4S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151100 external link
Crystalline
Purity: 95% min.
Used to modify carboxyl groups of enzymes, and as a condensing agent in peptide synthesis.
Sigma Aldrich - E45260 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 95440 external link
Other Notes
Modification of carboxylic groups in enzymes1,2; Coupling reagent for peptide synthesis3,4

REFERENCES

REFERENCES

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  • • Biochemistry, 10: 3163 (1971).
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PATENTS

PATENTS

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INTERNET

INTERNET

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