9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-yl methanesulfonate

• ChemBase ID: 236165
• Molecular Formular: C17H25NO4S
• Molecular Mass: 339.4497
• Monoisotopic Mass: 339.15042929
• SMILES: S(=O)(=O)(OC1CC2(OCC1)CCN(Cc1ccccc1)CC2)C
• Canonical SMILES: CS(=O)(=O)OC1CCOC2(C1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C17H25NO4S/c1-23(19,20)22-16-7-12-21-17(13-16)8-10-18(11-9-17)14-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
• InChIKey: NDPXFTKKMLHXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-yl methanesulfonate
• IUPAC Traditional name: 9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-yl methanesulfonate
• Synonyms: 9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-yl methanesulfonate

Database IDs

• MDL Number: MFCD20526227
• PubChem SID: 164292075
• PubChem CID: 12035393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8947219
• LogD (pH = 7.4): -0.16190723
• Log P: 1.0538212
• Molar Refractivity: 89.4426 cm^3
• Polarizability: 36.22107 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%