1,9-dioxaspiro[5.5]undecan-4-yl methanesulfonate

• ChemBase ID: 235666
• Molecular Formular: C10H18O5S
• Molecular Mass: 250.31192
• Monoisotopic Mass: 250.08749468
• SMILES: S(=O)(=O)(OC1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CS(=O)(=O)OC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C10H18O5S/c1-16(11,12)15-9-2-5-14-10(8-9)3-6-13-7-4-10/h9H,2-8H2,1H3
• InChIKey: RZMMCJVHNHRFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dioxaspiro[5.5]undecan-4-yl methanesulfonate
• IUPAC Traditional name: 1,9-dioxaspiro[5.5]undecan-4-yl methanesulfonate
• Synonyms: 1,9-dioxaspiro[5.5]undecan-4-yl methanesulfonate

Database IDs

• MDL Number: MFCD22196430
• PubChem SID: 164291576
• PubChem CID: 12035387

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7362719
• LogD (pH = 7.4): -0.7362719
• Log P: -0.7362719
• Molar Refractivity: 57.8544 cm^3
• Polarizability: 24.066246 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): -1.254

Product Information

• Purity: 95%