1-methanesulfonylazetidine-3-carboxylic acid

• ChemBase ID: 117861
• Molecular Formular: C5H9NO4S
• Molecular Mass: 179.19426
• Monoisotopic Mass: 179.02522877
• SMILES: S(=O)(=O)(N1CC(C1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CN(C1)S(=O)(=O)C
• InChI: InChI=1S/C5H9NO4S/c1-11(9,10)6-2-4(3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
• InChIKey: HBOQFIHAKZBLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylazetidine-3-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonylazetidine-3-carboxylic acid
• Synonyms: 1-(methylsulfonyl)azetidine-3-carboxylic acid

Database IDs

• CAS Number: 1219828-27-9
• MDL Number: MFCD16653314
• PubChem SID: 162089474
• PubChem CID: 21747783

CALCULATED PROPERTIES

• Acid pKa: 3.4956417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5879736
• LogD (pH = 7.4): -4.9687915
• Log P: -1.5921092
• Molar Refractivity: 36.7322 cm^3
• Polarizability: 15.277732 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.904

Product Information

• Purity: 95+%