1-tert-butylazetidin-3-yl methanesulfonate

• ChemBase ID: 116479
• Molecular Formular: C8H17NO3S
• Molecular Mass: 207.29048
• Monoisotopic Mass: 207.09291441
• SMILES: S(=O)(=O)(OC1CN(C1)C(C)(C)C)C
• Canonical SMILES: CS(=O)(=O)OC1CN(C1)C(C)(C)C
• InChI: InChI=1S/C8H17NO3S/c1-8(2,3)9-5-7(6-9)12-13(4,10)11/h7H,5-6H2,1-4H3
• InChIKey: RGNVMDVHVBFRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butylazetidin-3-yl methanesulfonate
• IUPAC Traditional name: 1-tert-butylazetidin-3-yl methanesulfonate
• Synonyms: 1-tert-Butyl-3-azetidinyl methanesulfonate

Database IDs

• MDL Number: MFCD16653026
• PubChem SID: 162102383
• PubChem CID: 605897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3725666
• LogD (pH = 7.4): 0.3537619
• Log P: 0.37843344
• Molar Refractivity: 50.5397 cm^3
• Polarizability: 21.170586 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.448

Product Information

• Purity: 95+%