2-(butane-2-sulfonyl)butane

• ChemBase ID: 106893
• Molecular Formular: C8H18O2S
• Molecular Mass: 178.29232
• Monoisotopic Mass: 178.10275082
• SMILES: CCC(C)S(=O)(=O)C(C)CC
• Canonical SMILES: CCC(S(=O)(=O)C(CC)C)C
• InChI: InChI=1S/C8H18O2S/c1-5-7(3)11(9,10)8(4)6-2/h7-8H,5-6H2,1-4H3
• InChIKey: JLVVWUGZAUGXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butane-2-sulfonyl)butane
• IUPAC Traditional name: 2-(butane-2-sulfonyl)butane
• Synonyms: DI-sec-BUTYL SULFONE

Database IDs

• PubChem SID: 162105636
• PubChem CID: 14910019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8995959
• LogD (pH = 7.4): 1.8995959
• Log P: 1.8995959
• Molar Refractivity: 47.5838 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 - 05201788

MP Biomedicals Rare Chemical collection