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

• ChemBase ID: 231215
• Molecular Formular: C11H12N2O7S
• Molecular Mass: 316.28718
• Monoisotopic Mass: 316.03652173
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C11H12N2O7S/c14-8-5-10(11(15)16)12(6-8)21(19,20)9-3-1-7(2-4-9)13(17)18/h1-4,8,10,14H,5-6H2,(H,15,16)
• InChIKey: VHHZTZPBEAKESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(4-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(4-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-Hydroxy-1-(4-nitro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03963643
• PubChem SID: 164287125
• PubChem CID: 623247

CALCULATED PROPERTIES

• Acid pKa: 2.3803616
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0625515
• LogD (pH = 7.4): -3.6009939
• Log P: -0.085347645
• Molar Refractivity: 70.0228 cm^3
• Polarizability: 27.40538 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.137

Product Information

• Purity: 95%