5-oxaspiro[3.5]nonan-8-yl methanesulfonate

• ChemBase ID: 236166
• Molecular Formular: C9H16O4S
• Molecular Mass: 220.28594
• Monoisotopic Mass: 220.07692999
• SMILES: S(=O)(=O)(OC1CC2(OCC1)CCC2)C
• Canonical SMILES: CS(=O)(=O)OC1CCOC2(C1)CCC2
• InChI: InChI=1S/C9H16O4S/c1-14(10,11)13-8-3-6-12-9(7-8)4-2-5-9/h8H,2-7H2,1H3
• InChIKey: MNPRXHRNZZNZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxaspiro[3.5]nonan-8-yl methanesulfonate
• IUPAC Traditional name: 5-oxaspiro[3.5]nonan-8-yl methanesulfonate
• Synonyms: 5-oxaspiro[3.5]nonan-8-yl methanesulfonate

Database IDs

• MDL Number: MFCD22391911
• PubChem SID: 164292076
• PubChem CID: 71755651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21267517
• LogD (pH = 7.4): 0.21267517
• Log P: 0.21267517
• Molar Refractivity: 51.1911 cm^3
• Polarizability: 21.496038 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%