4-hydroxy-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 231858
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CC(CC1C(=O)O)O
• InChI: InChI=1S/C12H15NO6S/c1-19-9-2-4-10(5-3-9)20(17,18)13-7-8(14)6-11(13)12(15)16/h2-5,8,11,14H,6-7H2,1H3,(H,15,16)
• InChIKey: YBWUYYVFHIGKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-Hydroxy-1-(4-methoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03978005
• PubChem SID: 164287768
• PubChem CID: 4352460

CALCULATED PROPERTIES

• Acid pKa: 2.7395897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8759093
• LogD (pH = 7.4): -3.681488
• Log P: -0.1830031
• Molar Refractivity: 69.1613 cm^3
• Polarizability: 27.908491 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%