4-(4-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 248280
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(C1C(C(=O)O)CNC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CNCC1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H15NO4S/c1-8-2-4-9(5-3-8)18(16,17)11-7-13-6-10(11)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)
• InChIKey: SWUNZHYDPDHPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4-(4-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid
• Synonyms: 4-(4-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 164304190
• PubChem CID: 71758435

CALCULATED PROPERTIES

• Acid pKa: 2.7315295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6495051
• LogD (pH = 7.4): -1.6552591
• Log P: -1.6492622
• Molar Refractivity: 65.9965 cm^3
• Polarizability: 26.799644 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.332

Product Information

• Purity: null%