(2H3)methanesulfonyl(2H3)methane

• ChemBase ID: 144927
• Molecular Formular: C2H6O2S
• Molecular Mass: 94.13284
• Monoisotopic Mass: 94.00885043
• SMILES: CS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)C
• InChI: InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
• InChIKey: HHVIBTZHLRERCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methanesulfonyl(^2H₃)methane
• IUPAC Traditional name: (^2H₃)methanesulfonyl(^2H₃)methane
• Synonyms: Methyl-d3 sulfone; Dimethyl sulfone-d6; 甲基砜-d3; 二甲基砜-d6

Database IDs

• CAS Number: 22230-82-6
• MDL Number: MFCD00144145
• PubChem SID: 162239139; 24872733
• PubChem CID: 16213553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3009717
• LogD (pH = 7.4): -1.3009717
• Log P: -1.3009717
• Molar Refractivity: 20.533 cm^3
• Polarizability: 8.659457 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.)
• Boiling Point: 238 °C(lit.)
• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 100.11 by atom % calculation
• Linear Formula: (CD3)2SO2

DETAILS

Sigma Aldrich - 492272

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.