(2S)-1-(2,5-dimethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 297121
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: Cc1ccc(c(c1)S(=O)(=O)N1CCC[C@H]1C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C13H17NO4S/c1-9-5-6-10(2)12(8-9)19(17,18)14-7-3-4-11(14)13(15)16/h5-6,8,11H,3-4,7H2,1-2H3,(H,15,16)/t11-/m0/s1
• InChIKey: DSNYXAWSXDBVNB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2,5-dimethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(2,5-dimethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2,5-Dimethylphenylsulfonyl)-L-proline; 1-(2,5-二甲基苯基磺酰基)脯氨酸

Database IDs

• MDL Number: MFCD05148149
• PubChem SID: 180682652
• PubChem CID: 42256857

CALCULATED PROPERTIES

• Acid pKa: 3.3382044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0026683535
• LogD (pH = 7.4): -1.2685158
• Log P: 2.1492085
• Molar Refractivity: 71.4626 cm^3
• Polarizability: 28.182917 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°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%