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599-70-2 molecular structure
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(ethanesulfonyl)benzene

ChemBase ID: 8789
Molecular Formular: C8H10O2S
Molecular Mass: 170.2288
Monoisotopic Mass: 170.04015056
SMILES and InChIs

SMILES:
c1cccc(c1)S(=O)(=O)CC
Canonical SMILES:
CCS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey:
VBQUDDWATQWCPP-UHFFFAOYSA-N

Cite this record

CBID:8789 http://www.chembase.cn/molecule-8789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(ethanesulfonyl)benzene
IUPAC Traditional name
ethyl phenyl sulfone
Synonyms
Ethyl phenyl sulfone
Ethyl phenyl sulfone
(Ethylsulphonyl)benzene
Ethyl phenyl sulphone
乙基苯基砜
CAS Number
599-70-2
EC Number
209-972-2
MDL Number
MFCD00025081
Beilstein Number
2045095
PubChem SID
160972096
24879679
PubChem CID
69032

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3225515  LogD (pH = 7.4) 1.3225515 
Log P 1.3225515  Molar Refractivity 44.7272 cm3
Polarizability 18.1461 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
35-40 °C(lit.) expand Show data source
35-44°C expand Show data source
40-42°C expand Show data source
40-44°C expand Show data source
Boiling Point
103°C/0.75mm expand Show data source
Flash Point
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
1.14 expand Show data source
Storage Warning
Irritant 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
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... LOC129293(129293) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
C6H5SO2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 557560 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Adds to aldehydes and ketones in the presence of base, e.g. n-BuLi, to give ?-hydroxy sulfones. Conversion of the OH to, e.g. mesylate, and elimination/desulfurative reduction with sodium amalgam provides a stereospecific route to (E)-alkenes (the Julia olefination reaction): Tetrahedron Lett., 4833 (1973); J. Chem. Soc., Perkin 1, 829 (1978):
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PATENTS

PATENTS

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INTERNET

INTERNET

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