1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 260309
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccccc1
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H13NO5S/c13-8-6-10(11(14)15)12(7-8)18(16,17)9-4-2-1-3-5-9/h1-5,8,10,13H,6-7H2,(H,14,15)
• InChIKey: WHJVNTOKMOUOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09045729
• PubChem SID: 164316219
• PubChem CID: 16463111

CALCULATED PROPERTIES

• Acid pKa: 3.0010555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.486946
• LogD (pH = 7.4): -3.4997983
• Log P: -0.025331832
• Molar Refractivity: 62.6981 cm^3
• Polarizability: 25.35135 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.394

Product Information

• Purity: 95%