1-oxaspiro[5.5]undecan-4-yl methanesulfonate

• ChemBase ID: 236156
• Molecular Formular: C11H20O4S
• Molecular Mass: 248.3391
• Monoisotopic Mass: 248.10823012
• SMILES: S(=O)(=O)(OC1CC2(OCC1)CCCCC2)C
• Canonical SMILES: CS(=O)(=O)OC1CCOC2(C1)CCCCC2
• InChI: InChI=1S/C11H20O4S/c1-16(12,13)15-10-5-8-14-11(9-10)6-3-2-4-7-11/h10H,2-9H2,1H3
• InChIKey: CEOZACCFDCWEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxaspiro[5.5]undecan-4-yl methanesulfonate
• IUPAC Traditional name: 1-oxaspiro[5.5]undecan-4-yl methanesulfonate
• Synonyms: 1-oxaspiro[5.5]undecan-4-yl methanesulfonate

Database IDs

• MDL Number: MFCD22196527
• PubChem SID: 164292066
• PubChem CID: 12035389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1018125
• LogD (pH = 7.4): 1.1018125
• Log P: 1.1018125
• Molar Refractivity: 60.3931 cm^3
• Polarizability: 25.149513 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%