3-methanesulfonylazetidine

• ChemBase ID: 63135
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: C1C(CN1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)C1CNC1
• InChI: InChI=1S/C4H9NO2S/c1-8(6,7)4-2-5-3-4/h4-5H,2-3H2,1H3
• InChIKey: CUSQXAPAQNXLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylazetidine
• IUPAC Traditional name: 3-methanesulfonylazetidine
• Synonyms: 3-Methylsulfonyl-azetidine; 3-(Methylsulfonyl)azetidine

Database IDs

• CAS Number: 935668-43-2
• MDL Number: MFCD11848092
• PubChem SID: 162028874
• PubChem CID: 52911274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.950029
• LogD (pH = 7.4): -2.2156932
• Log P: -1.4727546
• Molar Refractivity: 30.5858 cm^3
• Polarizability: 13.122564 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%