1-tert-butylazetidin-3-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 116480
• Molecular Formular: C14H21NO3S
• Molecular Mass: 283.38644
• Monoisotopic Mass: 283.12421454
• SMILES: S(=O)(=O)(OC1CN(C1)C(C)(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CN(C1)C(C)(C)C
• InChI: InChI=1S/C14H21NO3S/c1-11-5-7-13(8-6-11)19(16,17)18-12-9-15(10-12)14(2,3)4/h5-8,12H,9-10H2,1-4H3
• InChIKey: OGMMGLKVYASIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butylazetidin-3-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-tert-butylazetidin-3-yl 4-methylbenzenesulfonate
• Synonyms: 1-tert-butylazetidin-3-yl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD16653027
• PubChem SID: 162101217
• PubChem CID: 22647985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4895039
• LogD (pH = 7.4): 2.9940417
• Log P: 3.006381
• Molar Refractivity: 75.7299 cm^3
• Polarizability: 30.606262 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.4

Product Information

• Purity: 95+%