1-(4-methanesulfonylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 22014
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: c1c(ccc(c1)N1C(CCC1)C(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCCN1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H15NO4S/c1-18(16,17)10-6-4-9(5-7-10)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
• InChIKey: WQTJPSIFDVJXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[4-(Methylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid; 1-[4-(Methylsulphonyl)phenyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08692421
• PubChem SID: 160985321
• PubChem CID: 43453284

CALCULATED PROPERTIES

• Acid pKa: 3.4210076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0501403
• LogD (pH = 7.4): -2.3801749
• Log P: 1.0173353
• Molar Refractivity: 67.8611 cm^3
• Polarizability: 26.50252 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C

Safety Information

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