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14090-83-6 molecular structure
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methyl 2-(benzenesulfinyl)acetate

ChemBase ID: 87011
Molecular Formular: C9H10O3S
Molecular Mass: 198.2389
Monoisotopic Mass: 198.03506518
SMILES and InChIs

SMILES:
S(=O)(c1ccccc1)CC(=O)OC
Canonical SMILES:
COC(=O)CS(=O)c1ccccc1
InChI:
InChI=1S/C9H10O3S/c1-12-9(10)7-13(11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey:
JPPXZUDQIXZLIL-UHFFFAOYSA-N

Cite this record

CBID:87011 http://www.chembase.cn/molecule-87011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(benzenesulfinyl)acetate
IUPAC Traditional name
methyl 2-(benzenesulfinyl)acetate
Synonyms
methyl 2-(phenylsulphinyl)acetate
Methyl 2-phenylsulfinylacetate
2-苯基亚磺酰基乙酸甲酯
CAS Number
14090-83-6
EC Number
237-936-6
MDL Number
MFCD00002087
Beilstein Number
1953383
PubChem SID
162074127
24854255
PubChem CID
84191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.920831  H Acceptors
H Donor LogD (pH = 5.5) 0.78710544 
LogD (pH = 7.4) 0.7871053  Log P 0.7871055 
Molar Refractivity 51.1899 cm3 Polarizability 20.230242 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
52-54 °C expand Show data source
52-54 °C(lit.) expand Show data source
Boiling Point
130-131 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5S(O)CH2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 237582 external link
Packaging
5 g in glass bottle
Application
Undergoes condensation reactions with aldehydes to form vinylic sulfoxides.1
Sigma Aldrich - 79175 external link
Other Notes
Synthesis of enoates by alkylation / elimination1,2; 1,4-Addition to enoates3,4; Reaction with aldehydes5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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