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

• ChemBase ID: 232755
• Molecular Formular: C11H12N2O6S
• Molecular Mass: 300.28778
• Monoisotopic Mass: 300.04160711
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O6S/c14-11(15)10-2-1-7-12(10)20(18,19)9-5-3-8(4-6-9)13(16)17/h3-6,10H,1-2,7H2,(H,14,15)
• InChIKey: NBPIPGHKYHUOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(4-nitrophenyl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 88867-96-3
• MDL Number: MFCD00573234
• PubChem SID: 164288665
• PubChem CID: 2787072

CALCULATED PROPERTIES

• Acid pKa: 2.4050987
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8969254
• LogD (pH = 7.4): -2.4524996
• Log P: 1.0623499
• Molar Refractivity: 68.7049 cm^3
• Polarizability: 26.702118 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%