1-(ethanesulfonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117862
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: S(=O)(=O)(N1CC(C1)C(=O)O)CC
• Canonical SMILES: CCS(=O)(=O)N1CC(C1)C(=O)O
• InChI: InChI=1S/C6H11NO4S/c1-2-12(10,11)7-3-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
• InChIKey: GSAXUQYIQDBQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(ethanesulfonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(ethylsulfonyl)azetidine-3-carboxylic acid

Database IDs

• CAS Number: 1219828-33-7
• MDL Number: MFCD16653315
• PubChem SID: 162089415
• PubChem CID: 49657923

CALCULATED PROPERTIES

• Acid pKa: 3.6522973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9279943
• LogD (pH = 7.4): -4.4071784
• Log P: -1.083112
• Molar Refractivity: 41.6046 cm^3
• Polarizability: 17.080664 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.391

Product Information

• Purity: 95+%