sodium 2-(azetidine-1-sulfonyl)acetate

• ChemBase ID: 278486
• Molecular Formular: C5H8NNaO4S
• Molecular Mass: 201.17609
• Monoisotopic Mass: 201.00717302
• SMILES: S(=O)(=O)(CC(=O)[O-])N1CCC1.[Na+]
• Canonical SMILES: [O-]C(=O)CS(=O)(=O)N1CCC1.[Na+]
• InChI: InChI=1S/C5H9NO4S.Na/c7-5(8)4-11(9,10)6-2-1-3-6;/h1-4H2,(H,7,8);/q;+1/p-1
• InChIKey: BCOJWYMUEKOKLY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(azetidine-1-sulfonyl)acetate
• IUPAC Traditional name: sodium 2-(azetidine-1-sulfonyl)acetate
• Synonyms: sodium 2-(azetidine-1-sulfonyl)acetate

Database IDs

• MDL Number: MFCD20233471
• PubChem SID: 164334396
• PubChem CID: 54594896

CALCULATED PROPERTIES

• Acid pKa: 3.2946663
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4528272
• LogD (pH = 7.4): -4.692137
• Log P: -1.2649117
• Molar Refractivity: 48.0498 cm^3
• Polarizability: 15.159702 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.654

Product Information

• Purity: 95%