1-(4-methylbenzenesulfonyl)azetidine-3-carboxylic acid

• ChemBase ID: 291019
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: O=C(C1CN(S(=O)(=O)c2ccc(C)cc2)C1)O
• Canonical SMILES: OC(=O)C1CN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H13NO4S/c1-8-2-4-10(5-3-8)17(15,16)12-6-9(7-12)11(13)14/h2-5,9H,6-7H2,1H3,(H,13,14)
• InChIKey: IFGBBXJGLBGHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)azetidine-3-carboxylic acid
• Synonyms: 1-Tosylazetidine-3-carboxylic acid

Database IDs

• CAS Number: 92993-58-3
• PubChem SID: 180676550
• PubChem CID: 20029134

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.13192
• LogD (pH = 7.4): -2.3868468
• Log P: 1.0358384
• Molar Refractivity: 61.9224 cm^3
• Polarizability: 24.600113 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3158972
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 95+%