2,6-dioxaspiro[4.5]decan-9-yl methanesulfonate

• ChemBase ID: 236151
• Molecular Formular: C9H16O5S
• Molecular Mass: 236.28534
• Monoisotopic Mass: 236.07184461
• SMILES: S(=O)(=O)(OC1CC2(OCC1)CCOC2)C
• Canonical SMILES: CS(=O)(=O)OC1CCOC2(C1)COCC2
• InChI: InChI=1S/C9H16O5S/c1-15(10,11)14-8-2-4-13-9(6-8)3-5-12-7-9/h8H,2-7H2,1H3
• InChIKey: CNCASEQWNHLYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxaspiro[4.5]decan-9-yl methanesulfonate
• IUPAC Traditional name: 2,6-dioxaspiro[4.5]decan-9-yl methanesulfonate
• Synonyms: 2,6-dioxaspiro[4.5]decan-9-yl methanesulfonate

Database IDs

• MDL Number: MFCD22196524
• PubChem SID: 164292061
• PubChem CID: 11299335

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7962317
• LogD (pH = 7.4): -0.7962317
• Log P: -0.7962317
• Molar Refractivity: 52.989 cm^3
• Polarizability: 22.246565 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.158

Product Information

• Purity: 95%