(benzenesulfonyl)methanesulfonylbenzene

• ChemBase ID: 90183
• Molecular Formular: C13H12O4S2
• Molecular Mass: 296.36198
• Monoisotopic Mass: 296.01770086
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 3406-2-8; 3406-02-8
• EC Number: 222-291-5
• MDL Number: MFCD00007553
• Beilstein Number: 2057401
• PubChem SID: 162077023; 24858285; 24849140
• PubChem CID: 76948

CALCULATED PROPERTIES

• Acid pKa: 16.972048
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0210316
• LogD (pH = 7.4): 2.0210316
• Log P: 2.0210316
• Molar Refractivity: 72.4049 cm^3
• Polarizability: 30.056473 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121 °C; 119-121 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 96%
• Grade: purum
• Linear Formula: (C6H5SO2)2CH2

DETAILS

Sigma Aldrich - 302961

Packaging
5 g in glass bottle

Sigma Aldrich - 15153

Other Notes
Activated C1-building block; it can be dialkylated and desulfonylated (methylene-dianion equivalent) 1,2; Pd-catalyzed alkylation of the anion 3