{3-[(methanesulfonyloxy)methyl]-1-(4-methylbenzenesulfonyl)azetidin-3-yl}methyl methanesulfonate

• ChemBase ID: 117117
• Molecular Formular: C14H21NO8S3
• Molecular Mass: 427.51344
• Monoisotopic Mass: 427.04292964
• SMILES: S(=O)(=O)(N1CC(C1)(COS(=O)(=O)C)COS(=O)(=O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC(C1)(COS(=O)(=O)C)COS(=O)(=O)C
• InChI: InChI=1S/C14H21NO8S3/c1-12-4-6-13(7-5-12)26(20,21)15-8-14(9-15,10-22-24(2,16)17)11-23-25(3,18)19/h4-7H,8-11H2,1-3H3
• InChIKey: PFFAPAGAHIQDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(methanesulfonyloxy)methyl]-1-(4-methylbenzenesulfonyl)azetidin-3-yl}methyl methanesulfonate
• IUPAC Traditional name: {3-[(methanesulfonyloxy)methyl]-1-(4-methylbenzenesulfonyl)azetidin-3-yl}methyl methanesulfonate
• Synonyms: {1-[(4-methylphenyl)sulfonyl]azetidine-3,3-diyl}di(methylene) dimethanesulfonate

Database IDs

• MDL Number: MFCD21092022
• PubChem SID: 162101956
• PubChem CID: 56724854

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.28905383
• LogD (pH = 7.4): -0.28905383
• Log P: -0.28905383
• Molar Refractivity: 93.7606 cm^3
• Polarizability: 39.52235 Å^3
• Polar Surface Area: 124.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.625

Product Information

• Purity: 95%