(2S)-1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 280431
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)CCC1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)/t10-/m0/s1
• InChIKey: JUSWZYFYLXTMLJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD02331405
• PubChem SID: 180665962
• PubChem CID: 720844

CALCULATED PROPERTIES

• Acid pKa: 3.0740128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2723064
• LogD (pH = 7.4): -2.3427525
• Log P: 1.1223658
• Molar Refractivity: 61.3802 cm^3
• Polarizability: 24.67275 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%