1-(4-tert-butylbenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 232096
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C15H21NO5S/c1-15(2,3)10-4-6-12(7-5-10)22(20,21)16-9-11(17)8-13(16)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)
• InChIKey: LHWUEWUYTCXHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylbenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-tert-butylbenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-tert-Butyl-benzenesulfonyl)-4-hydroxy-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04608626
• PubChem SID: 164288006
• PubChem CID: 3745063

CALCULATED PROPERTIES

• Acid pKa: 2.9167562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0180856
• LogD (pH = 7.4): -1.9639533
• Log P: 1.5197245
• Molar Refractivity: 81.364 cm^3
• Polarizability: 32.576 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%