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15310-28-8 molecular structure
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1-methyl-4-[(4-methylbenzenesulfonyl)methanesulfonyl]benzene

ChemBase ID: 21427
Molecular Formular: C15H16O4S2
Molecular Mass: 324.41514
Monoisotopic Mass: 324.04900099
SMILES and InChIs

SMILES:
C(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)CS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C15H16O4S2/c1-12-3-7-14(8-4-12)20(16,17)11-21(18,19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKey:
XLOXYWLRAKCDQL-UHFFFAOYSA-N

Cite this record

CBID:21427 http://www.chembase.cn/molecule-21427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-[(4-methylbenzenesulfonyl)methanesulfonyl]benzene
IUPAC Traditional name
1-methyl-4-[(4-methylbenzenesulfonyl)methanesulfonyl]benzene
Synonyms
Methylene bis(p-tolyl sulfone)
Bis(p-toluenesulfonyl)methane
Bis-(toluene-4-sulfonyl)-methane
双(对-甲苯磺酰)甲烷
CAS Number
15310-28-8
EC Number
None
MDL Number
MFCD00032255
PubChem SID
160984734
PubChem CID
275690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 275690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.0074  H Acceptors
H Donor LogD (pH = 5.5) 3.0478745 
LogD (pH = 7.4) 3.0478745  Log P 3.0478745 
Molar Refractivity 82.4873 cm3 Polarizability 33.577927 Å3
Polar Surface Area 68.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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