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

• ChemBase ID: 55860
• Molecular Formular: C17H26ClNO4S
• Molecular Mass: 375.91064
• Monoisotopic Mass: 375.127107
• SMILES: C12(CC(CCO1)OS(=O)(=O)C)CCN(CC2)Cc1ccccc1.Cl
• Canonical SMILES: CS(=O)(=O)OC1CCOC2(C1)CCN(CC2)Cc1ccccc1.Cl
• InChI: InChI=1S/C17H25NO4S.ClH/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;1H
• InChIKey: OILQMXVONCONDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103496
• PubChem SID: 162060623
• PubChem CID: 56773815

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false