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

• ChemBase ID: 55859
• Molecular Formular: C11H22ClNO4S
• Molecular Mass: 299.81468
• Monoisotopic Mass: 299.09580687
• SMILES: C12(CC(CCO1)OS(=O)(=O)C)CCN(CC2)C.Cl
• Canonical SMILES: CN1CCC2(CC1)OCCC(C2)OS(=O)(=O)C.Cl
• InChI: InChI=1S/C11H21NO4S.ClH/c1-12-6-4-11(5-7-12)9-10(3-8-15-11)16-17(2,13)14;/h10H,3-9H2,1-2H3;1H
• InChIKey: OFKKRPHLKLFGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103495
• PubChem SID: 162060622
• PubChem CID: 56773814

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.11186
• LogD (pH = 7.4): -3.0660598
• Log P: -0.6706519
• Molar Refractivity: 64.83 cm^3
• Polarizability: 26.67889 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false