1-(3,4-dichlorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 234027
• Molecular Formular: C11H11Cl2NO5S
• Molecular Mass: 340.17974
• Monoisotopic Mass: 338.97349882
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccc(c(c1)Cl)Cl)C(=O)O
• InChI: InChI=1S/C11H11Cl2NO5S/c12-8-2-1-7(4-9(8)13)20(18,19)14-5-6(15)3-10(14)11(16)17/h1-2,4,6,10,15H,3,5H2,(H,16,17)
• InChIKey: QJEYDAZODKHMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-[(3,4-dichlorophenyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD05264079
• PubChem SID: 164289937
• PubChem CID: 3778344

CALCULATED PROPERTIES

• Acid pKa: 2.8242862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4369524
• LogD (pH = 7.4): -2.3093355
• Log P: 1.1827575
• Molar Refractivity: 72.3077 cm^3
• Polarizability: 29.312983 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%