1-(2,4,6-trimethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 232748
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1c(cc(cc1C)C)C
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C14H19NO4S/c1-9-7-10(2)13(11(3)8-9)20(18,19)15-6-4-5-12(15)14(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17)
• InChIKey: WOOZXNKLFHMTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,4,6-trimethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(mesitylsulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 126522-74-5
• MDL Number: MFCD03722940
• PubChem SID: 164288658
• PubChem CID: 2940413

CALCULATED PROPERTIES

• Acid pKa: 3.463694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6360798
• LogD (pH = 7.4): -0.7232837
• Log P: 2.6626298
• Molar Refractivity: 76.5038 cm^3
• Polarizability: 29.941095 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%