(phenylmethanesulfonylmethyl)benzene

• ChemBase ID: 150655
• Molecular Formular: C14H14O2S
• Molecular Mass: 246.32476
• Monoisotopic Mass: 246.07145069
• SMILES: c1ccc(cc1)CS(=O)(=O)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C14H14O2S/c15-17(16,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: AWHNUHMUCGRKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylmethanesulfonylmethyl)benzene
• IUPAC Traditional name: dibenzylsulfone
• Synonyms: Dibenzyl sulfone; Benzyl sulfone; (Sulfonylbis(methylene))dibenzene; Benzyl sulfone; Dibenzyl sulfone; 二苄基砜; 苄基砜; 二苄基砜

Database IDs

• CAS Number: 620-32-6
• EC Number: 210-636-2
• MDL Number: MFCD00022036
• Beilstein Number: 2050498
• PubChem SID: 24861170; 162244816
• PubChem CID: 69282

CALCULATED PROPERTIES

• Acid pKa: 19.017685
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.452353
• LogD (pH = 7.4): 2.452353
• Log P: 2.452353
• Molar Refractivity: 69.5922 cm^3
• Polarizability: 27.777464 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 95+%; 98+%; 99%
• Linear Formula: (C6H5CH2)2SO2

DETAILS

Sigma Aldrich - 343528

Packaging
10 g in glass bottle

REFERENCES

• Converted by strong bases e.g. NaNH₂, n-BuLi or RMgX to its dimetallated derivative, which can, be e.g. monobenzylated: J. Am. Chem. Soc., 81, 1154 (1959), or dibenzylated: J. Am. Chem. Soc., 79, 6342 (1957) with benzyl chloride, and forms a monoadduct with benzophenone: J. Am. Chem. Soc., 89, 4566 (1967).