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3406-2-8 molecular structure
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(benzenesulfonyl)methanesulfonylbenzene

ChemBase ID: 90183
Molecular Formular: C13H12O4S2
Molecular Mass: 296.36198
Monoisotopic Mass: 296.01770086
SMILES and InChIs

SMILES:
O=S(=O)(c1ccccc1)CS(=O)(=O)c1ccccc1
Canonical SMILES:
O=S(=O)(c1ccccc1)CS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C13H12O4S2/c14-18(15,12-7-3-1-4-8-12)11-19(16,17)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey:
QCHNSJNRFSOCLJ-UHFFFAOYSA-N

Cite this record

CBID:90183 http://www.chembase.cn/molecule-90183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(benzenesulfonyl)methanesulfonylbenzene
IUPAC Traditional name
(benzenesulfonyl)methanesulfonylbenzene
Synonyms
Methylenebis(phenyl sulfone)
Bis(phenylsulfonyl)methane
bis(phenylsulfonyl)methane
1,1'-(Methylenedisulphonyl)dibenzene
Bis(phenylsulphonyl)methane
双(苯基砜基)甲烷
双苯磺酸甲烷
CAS Number
3406-2-8
3406-02-8
EC Number
222-291-5
MDL Number
MFCD00007553
Beilstein Number
2057401
PubChem SID
162077023
24849140
24858285
PubChem CID
76948

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.972048  H Acceptors
H Donor LogD (pH = 5.5) 2.0210316 
LogD (pH = 7.4) 2.0210316  Log P 2.0210316 
Molar Refractivity 72.4049 cm3 Polarizability 30.056473 Å3
Polar Surface Area 68.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-121 °C expand Show data source
119-121 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
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
Purity
≥97.0% (HPLC) expand Show data source
95+% expand Show data source
96% expand Show data source
Grade
purum expand Show data source
Linear Formula
(C6H5SO2)2CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 302961 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 15153 external link
Other Notes
Activated C1-building block; it can be dialkylated and desulfonylated (methylene-dianion equivalent) 1,2; Pd-catalyzed alkylation of the anion 3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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