1-[4-(4-chlorophenyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 297135
• Molecular Formular: C17H16ClNO4S
• Molecular Mass: 365.83124
• Monoisotopic Mass: 365.04885668
• SMILES: c1cc(ccc1c1ccc(cc1)Cl)S(=O)(=O)N1CCCC1C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C17H16ClNO4S/c18-14-7-3-12(4-8-14)13-5-9-15(10-6-13)24(22,23)19-11-1-2-16(19)17(20)21/h3-10,16H,1-2,11H2,(H,20,21)
• InChIKey: UIAMBBXQRCGVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4'-Chloro-4-biphenylylsulfonyl)-DL-proline; 1-(4'-氯-4-联苯基磺酰基)脯氨酸

Database IDs

• MDL Number: MFCD07433716
• PubChem SID: 180682666
• PubChem CID: 44669166

CALCULATED PROPERTIES

• Acid pKa: 3.2098145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1055672
• LogD (pH = 7.4): -0.07006463
• Log P: 3.3736358
• Molar Refractivity: 91.3212 cm^3
• Polarizability: 37.413494 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%