1-(3-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 274083
• Molecular Formular: C11H12N2O6S
• Molecular Mass: 300.28778
• Monoisotopic Mass: 300.04160711
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15)
• InChIKey: XEKBNNVVCDSGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(3-nitrobenzene)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01055423
• PubChem SID: 164329993
• PubChem CID: 3113723

CALCULATED PROPERTIES

• Acid pKa: 2.4023654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.89892
• LogD (pH = 7.4): -2.4525898
• Log P: 1.0623499
• Molar Refractivity: 68.7049 cm^3
• Polarizability: 26.701788 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%