4-(acetyloxy)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 252071
• Molecular Formular: C14H17NO6S
• Molecular Mass: 327.35288
• Monoisotopic Mass: 327.07765827
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)OC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C14H17NO6S/c1-9-3-5-12(6-4-9)22(19,20)15-8-11(21-10(2)16)7-13(15)14(17)18/h3-6,11,13H,7-8H2,1-2H3,(H,17,18)
• InChIKey: NAJOOMCCKQCQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-(acetyloxy)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-(acetyloxy)-1-[(4-methylbenzene)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD07685839
• PubChem SID: 164307981
• PubChem CID: 16269875

CALCULATED PROPERTIES

• Acid pKa: 3.1501584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3947542
• LogD (pH = 7.4): -2.5245907
• Log P: 0.92921495
• Molar Refractivity: 76.8908 cm^3
• Polarizability: 30.957346 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.795

Product Information

• Purity: 95%