1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 11217
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
• InChIKey: CGPHGPCHVUSFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: tosyl-D-proline
• Synonyms: 1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 51077-01-1
• MDL Number: MFCD00447113
• PubChem SID: 160974524
• PubChem CID: 563461

CALCULATED PROPERTIES

• Acid pKa: 3.2074826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63447416
• LogD (pH = 7.4): -1.8083303
• Log P: 1.6357871
• Molar Refractivity: 66.4214 cm^3
• Polarizability: 26.426626 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.122

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%