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

• ChemBase ID: 297115
• Molecular Formular: C17H16ClNO5S
• Molecular Mass: 381.83064
• Monoisotopic Mass: 381.0437713
• SMILES: c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)O)Cl
• Canonical SMILES: OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H16ClNO5S/c18-14-4-1-2-6-16(14)24-12-7-9-13(10-8-12)25(22,23)19-11-3-5-15(19)17(20)21/h1-2,4,6-10,15H,3,5,11H2,(H,20,21)/t15-/m0/s1
• InChIKey: CVJZWTUKGIONTK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(2-chlorophenoxy)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[4-(2-chlorophenoxy)benzenesulfonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[4-(2-Chlorophenoxy)phenylsulfonyl]-L-proline; 1-[4-(2-氯苯氧基)苯基磺酰基]脯氨酸

Database IDs

• MDL Number: MFCD07433673
• PubChem SID: 180682646
• PubChem CID: 51715367

CALCULATED PROPERTIES

• Acid pKa: 2.6873412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4896291
• LogD (pH = 7.4): -0.27519003
• Log P: 3.2266977
• Molar Refractivity: 92.4258 cm^3
• Polarizability: 36.900463 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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%