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

• ChemBase ID: 113108
• Molecular Formular: C12H13NO6S
• Molecular Mass: 299.29972
• Monoisotopic Mass: 299.04635814
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C12H13NO6S/c14-11(15)8-3-5-9(6-4-8)20(18,19)13-7-1-2-10(13)12(16)17/h3-6,10H,1-2,7H2,(H,14,15)(H,16,17)
• InChIKey: RLEDQUATDGICIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-carboxybenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-carboxybenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Carboxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01930823
• PubChem SID: 162098705
• PubChem CID: 3622358

CALCULATED PROPERTIES

• Acid pKa: 2.605629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9383283
• LogD (pH = 7.4): -6.08836
• Log P: 0.7799487
• Molar Refractivity: 68.6364 cm^3
• Polarizability: 27.129345 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.487

Product Information

• Purity: 95+%