tris(13C)methyl(oxo)-λ6-sulfanylium iodide

• ChemBase ID: 136610
• Molecular Formular: C3H9IOS
• Molecular Mass: 223.05039451
• Monoisotopic Mass: 222.95194842
• SMILES: [13CH3][S+](=O)([13CH3])[13CH3].[I-]
• Canonical SMILES: [13CH3][S+](=O)([13CH3])[13CH3].[I-]
• InChI: InChI=1S/C3H9OS.HI/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1/i1+1,2+1,3+1
• InChIKey: BPLKQGGAXWRFOE-HCULJTSZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(^1^3C)methyl(oxo)-λ^6-sulfanylium iodide
• IUPAC Traditional name: tris(^1^3C)methyl(oxo)-λ^6-sulfanylium iodide
• Synonyms: Trimethylsulfoxonium-13C3,d9 iodide

Database IDs

• MDL Number: MFCD20264864
• PubChem SID: 162230880
• PubChem CID: 71309945

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5195513
• LogD (pH = 7.4): -2.5195513
• Log P: -2.5195513
• Molar Refractivity: 24.539 cm^3
• Polarizability: 10.235904 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212 °C (dec)(lit.)
• Mass Shift: M+12

Safety Information

• German water hazard class: 2

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 231.90 by atom % calculation
• Linear Formula: (13CD3)3S(I)O

DETAILS

Sigma Aldrich - 722863

Packaging
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.