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3112-88-7 molecular structure
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[(benzenesulfonyl)methyl]benzene

ChemBase ID: 108516
Molecular Formular: C13H12O2S
Molecular Mass: 232.29818
Monoisotopic Mass: 232.05580062
SMILES and InChIs

SMILES:
O=S(=O)(Cc1ccccc1)c1ccccc1
Canonical SMILES:
O=S(=O)(c1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C13H12O2S/c14-16(15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey:
FABCMLOTUSCWOR-UHFFFAOYSA-N

Cite this record

CBID:108516 http://www.chembase.cn/molecule-108516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(benzenesulfonyl)methyl]benzene
phenylmethanesulfonylbenzene
IUPAC Traditional name
benzyl phenyl sulfone
phenylmethanesulfonylbenzene
Synonyms
BENZYL PHENYL SULFONE
Benzyl phenyl sulfone
(Benzylsulfonyl)benzene
苄基苯基砜
CAS Number
3112-88-7
EC Number
221-477-3
MDL Number
MFCD00025040
Beilstein Number
2049938
PubChem SID
162106164
PubChem CID
76561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.817692  H Acceptors
H Donor LogD (pH = 5.5) 2.6902168 
LogD (pH = 7.4) 2.6902168  Log P 2.6902168 
Molar Refractivity 64.5912 cm3 Polarizability 25.898087 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-150°C expand Show data source
RTECS
WR2700000 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
95+% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207669 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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  • • Active methylene compound: the lithio-derivative reacts with carbonyl compounds to give vinyl sulfones which can be reductively cleaved, e.g. with Al amalgam, to alkenes, in a reaction analogous to the Julia olefination (see Ethyl phenyl sulfone, A10710): J. Chem. Soc., Chem. Commun., 351 (1973). Reaction with an aldehyde in the presence of n-BuLi, followed by LiHMDS, provides a one-pot double elimination route to acetylenes: Chem. Eur. J., 5, 1355 (1999). For use in a cyclopropane synthesis, see Ethyl 4-bromocrotonate, A10371.
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PATENTS

PATENTS

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INTERNET

INTERNET

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