1-(2-chloro-4-methanesulfonyl-5-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 22497
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: N1(C(CCC1)C(=O)O)c1c(cc(c(c1)C)S(=O)(=O)C)Cl
• Canonical SMILES: OC(=O)C1CCCN1c1cc(C)c(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H16ClNO4S/c1-8-6-11(9(14)7-12(8)20(2,18)19)15-5-3-4-10(15)13(16)17/h6-7,10H,3-5H2,1-2H3,(H,16,17)
• InChIKey: SRWRBFGKDXWYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[2-Chloro-5-methyl-4-(methylsulfonyl)phenyl]-pyrrolidine-2-carboxylic acid; 1-[2-Chloro-5-methyl-4-(methylsulphonyl)phenyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09027743
• PubChem SID: 160985804
• PubChem CID: 44118815

CALCULATED PROPERTIES

• Acid pKa: 3.4501772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09528276
• LogD (pH = 7.4): -1.2548741
• Log P: 2.1348014
• Molar Refractivity: 77.7071 cm^3
• Polarizability: 30.195072 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false