1-(benzenesulfonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117864
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(N1CC(C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H11NO4S/c12-10(13)8-6-11(7-8)16(14,15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,13)
• InChIKey: DHAQYDRZSWCJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(phenylsulfonyl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653317
• PubChem SID: 162089416
• PubChem CID: 49657925

CALCULATED PROPERTIES

• Acid pKa: 3.362045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6014051
• LogD (pH = 7.4): -2.8897834
• Log P: 0.52241695
• Molar Refractivity: 56.8812 cm^3
• Polarizability: 22.848278 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.25

Product Information

• Purity: 95+%