2-methyl-1-(2-methylpropanesulfonyl)propane

• ChemBase ID: 108608
• Molecular Formular: C8H18O2S
• Molecular Mass: 178.29232
• Monoisotopic Mass: 178.10275082
• SMILES: CC(C)CS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CC(C)C)C
• InChI: InChI=1S/C8H18O2S/c1-7(2)5-11(9,10)6-8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: ULSLZZKKTPQNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2-methylpropanesulfonyl)propane
• IUPAC Traditional name: 2-methyl-1-(2-methylpropanesulfonyl)propane
• Synonyms: DIISOBUTYL SULFONE

Database IDs

• CAS Number: 10495-45-1
• PubChem SID: 162094623
• PubChem CID: 139169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4920131
• LogD (pH = 7.4): 1.4920131
• Log P: 1.4920131
• Molar Refractivity: 47.8554 cm^3
• Polarizability: 19.640331 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208048

MP Biomedicals Rare Chemical collection