4-hydroxy-1-[4-(propan-2-yl)benzenesulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 278488
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc(cc1)C(C)C
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-9(2)10-3-5-12(6-4-10)21(19,20)15-8-11(16)7-13(15)14(17)18/h3-6,9,11,13,16H,7-8H2,1-2H3,(H,17,18)
• InChIKey: UJVHLUFDHZXNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[4-(propan-2-yl)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(4-isopropylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-hydroxy-1-{[4-(propan-2-yl)benzene]sulfonyl}pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13632724
• PubChem SID: 164334398
• PubChem CID: 43241325

CALCULATED PROPERTIES

• Acid pKa: 2.9806302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2605197
• LogD (pH = 7.4): -2.257169
• Log P: 1.2196773
• Molar Refractivity: 76.8889 cm^3
• Polarizability: 30.748894 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%