1-(propane-1-sulfonyl)propane

• ChemBase ID: 111782
• Molecular Formular: C6H14O2S
• Molecular Mass: 150.23916
• Monoisotopic Mass: 150.07145069
• SMILES: CCCS(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)CCC
• InChI: InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3
• InChIKey: JEXYCADTAFPULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)propane
• IUPAC Traditional name: propyl sulfone
• Synonyms: DI-n-PROPYL SULFONE

Database IDs

• CAS Number: 598-03-8
• EC Number: 209-913-0
• PubChem SID: 162096786
• PubChem CID: 11709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7620674
• LogD (pH = 7.4): 0.7620674
• Log P: 0.7620674
• Molar Refractivity: 38.9122 cm^3
• Polarizability: 15.966852 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220916

MP Biomedicals Rare Chemical collection