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

• ChemBase ID: 234028
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1cc(c(cc1)C)C
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C13H17NO5S/c1-8-3-4-11(5-9(8)2)20(18,19)14-7-10(15)6-12(14)13(16)17/h3-5,10,12,15H,6-7H2,1-2H3,(H,16,17)
• InChIKey: HEYLUDCGZDIEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05264078
• PubChem SID: 164289938
• PubChem CID: 3471857

CALCULATED PROPERTIES

• Acid pKa: 3.2460215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2324407
• LogD (pH = 7.4): -2.4354753
• Log P: 1.001511
• Molar Refractivity: 72.7805 cm^3
• Polarizability: 28.851873 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%