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

• ChemBase ID: 231214
• Molecular Formular: C11H12N2O7S
• Molecular Mass: 316.28718
• Monoisotopic Mass: 316.03652173
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C11H12N2O7S/c14-7-5-9(11(15)16)12(6-7)21(19,20)10-4-2-1-3-8(10)13(17)18/h1-4,7,9,14H,5-6H2,(H,15,16)
• InChIKey: HHEFKTMFZXRXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03963645
• PubChem SID: 164287124
• PubChem CID: 3761549

CALCULATED PROPERTIES

• Acid pKa: 2.4130561
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.038797
• LogD (pH = 7.4): -3.5999315
• Log P: -0.085347645
• Molar Refractivity: 70.0228 cm^3
• Polarizability: 27.4095 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.043

Product Information

• Purity: 95%