1-(4-methylbenzenesulfonyl)azetidine

• ChemBase ID: 148240
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC1
• InChI: InChI=1S/C10H13NO2S/c1-9-3-5-10(6-4-9)14(12,13)11-7-2-8-11/h3-6H,2,7-8H2,1H3
• InChIKey: VKCBXONEZGIOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)azetidine
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)azetidine
• Synonyms: 1-Tosylazetidine; 1-(p-Toluenesulfonyl)azetidine; 1-(对甲苯磺酰基)氮杂环丁烷

Database IDs

• CAS Number: 7730-45-2
• MDL Number: MFCD00022359
• Beilstein Number: 177046
• PubChem SID: 24862845; 162242416
• PubChem CID: 285929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4284849
• LogD (pH = 7.4): 1.4284849
• Log P: 1.4284849
• Molar Refractivity: 55.9469 cm^3
• Polarizability: 22.166723 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122 °C; 119-122 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H13NO2S

DETAILS

Sigma Aldrich - 367826

Packaging
1 g in glass bottle

Sigma Aldrich - 89809

Other Notes
Building block for the synthesis of 2-substituted azetidines via anodic acetoxylation1