1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 297215
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: Cc1cc(c(c(c1C)S(=O)(=O)N1CCCC1C(=O)O)C)C
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C15H21NO4S/c1-9-8-10(2)12(4)14(11(9)3)21(19,20)16-7-5-6-13(16)15(17)18/h8,13H,5-7H2,1-4H3,(H,17,18)
• InChIKey: DFFZRBIPGBTBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2,3,5,6-Tetramethylphenylsulfonyl)-L-proline; 1-(2,3,5,6-四甲基苯基磺酰基)脯氨酸

Database IDs

• CAS Number: 1009282-06-7
• MDL Number: MFCD06409475
• PubChem SID: 180682746
• PubChem CID: 3157170

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2359271
• LogD (pH = 7.4): -0.18263519
• Log P: 3.1760514
• Molar Refractivity: 81.545 cm^3
• Polarizability: 31.697424 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.553563
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 121-124°C
• Optical Rotation: -47 (c=1 in DMF)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%