2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 228473
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)O)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H13NO5S/c13-10-4-3-8(7-9(10)11(14)15)18(16,17)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6H2,(H,14,15)
• InChIKey: JQBNNVRJHMJMMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 2-Hydroxy-5-(pyrrolidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD02700702
• PubChem SID: 164284383
• PubChem CID: 1652848

CALCULATED PROPERTIES

• Acid pKa: 2.435471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5004418
• LogD (pH = 7.4): -2.0774632
• Log P: 1.4364438
• Molar Refractivity: 64.7874 cm^3
• Polarizability: 25.311428 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%