1-(hexane-1-sulfonyl)hexane

• ChemBase ID: 110587
• Molecular Formular: C12H26O2S
• Molecular Mass: 234.39864
• Monoisotopic Mass: 234.16535107
• SMILES: CCCCCCS(=O)(=O)CCCCCC
• Canonical SMILES: CCCCCCS(=O)(=O)CCCCCC
• InChI: InChI=1S/C12H26O2S/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: HBOOMWHZBIPTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexane-1-sulfonyl)hexane
• IUPAC Traditional name: 1-(hexane-1-sulfonyl)hexane
• Synonyms: DI-n-HEXYL SULFONE

Database IDs

• PubChem SID: 162105763
• PubChem CID: 536518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4294794
• LogD (pH = 7.4): 3.4294794
• Log P: 3.4294794
• Molar Refractivity: 66.5182 cm^3
• Polarizability: 27.002504 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215625

MP Biomedicals Rare Chemical collection