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

• ChemBase ID: 251041
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1c(cc(cc1C)C)C
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1c(C)cc(cc1C)C)C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-8-4-9(2)13(10(3)5-8)21(19,20)15-7-11(16)6-12(15)14(17)18/h4-5,11-12,16H,6-7H2,1-3H3,(H,17,18)
• InChIKey: GPKXJDJMUFBDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05267690
• PubChem SID: 164306951
• PubChem CID: 5025356

CALCULATED PROPERTIES

• Acid pKa: 3.3784213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5932618
• LogD (pH = 7.4): -1.8933371
• Log P: 1.5149324
• Molar Refractivity: 77.8217 cm^3
• Polarizability: 30.607471 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%