2-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 268019
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)N1CCCC1
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-5-1-2-6-10(9)17(15,16)12-7-3-4-8-12/h1-2,5-6H,3-4,7-8H2,(H,13,14)
• InChIKey: NDFOTPRGXQCUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09804452
• PubChem SID: 164323929
• PubChem CID: 18071919

CALCULATED PROPERTIES

• Acid pKa: 2.1610672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0329938
• LogD (pH = 7.4): -2.4310641
• Log P: 1.0900091
• Molar Refractivity: 62.8065 cm^3
• Polarizability: 24.648508 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.889

Product Information

• Purity: 95%