4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 248279
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(C1C(C(=O)O)CNC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CNCC1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-6-12-7-10(9)17(15,16)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)
• InChIKey: VAJXRGPYRSZGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304189
• PubChem CID: 71758434

CALCULATED PROPERTIES

• Acid pKa: 2.5986657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1628094
• LogD (pH = 7.4): -2.1688907
• Log P: -2.1626818
• Molar Refractivity: 60.9553 cm^3
• Polarizability: 25.043873 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.831

Product Information

• Purity: null%