bis(propan-2-yl) sulfite

• ChemBase ID: 167934
• Molecular Formular: C6H14O3S
• Molecular Mass: 166.23856
• Monoisotopic Mass: 166.06636531
• SMILES: C(OS(=O)OC(C)C)(C)C
• Canonical SMILES: CC(OS(=O)OC(C)C)C
• InChI: InChI=1S/C6H14O3S/c1-5(2)8-10(7)9-6(3)4/h5-6H,1-4H3
• InChIKey: IIKLEMKAKOISSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) sulfite
• IUPAC Traditional name: diisopropyl sulfite
• Synonyms: Sulfurous Acid Bis(1-methylethyl) Ester; Isopropyl Sulfite; Diisopropyl Ester Sulfurous Acid; Diisopropyl Sulfite; Diisopropyl Sulfite

Database IDs

• CAS Number: 4773-13-1
• MDL Number: MFCD06200838
• PubChem SID: 162262067
• PubChem CID: 536816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4608694
• LogD (pH = 7.4): 1.4608694
• Log P: 1.4608694
• Molar Refractivity: 39.6273 cm^3
• Polarizability: 16.82382 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D459600

An alkyl sulphonate impurity.