1-{[5-(ethoxycarbonyl)furan-2-yl]sulfonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 256744
• Molecular Formular: C12H15NO7S
• Molecular Mass: 317.315
• Monoisotopic Mass: 317.05692283
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)S(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C12H15NO7S/c1-2-19-12(16)9-5-6-10(20-9)21(17,18)13-7-3-4-8(13)11(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)
• InChIKey: LJXCLKXFEKHXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(ethoxycarbonyl)furan-2-yl]sulfonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[5-(ethoxycarbonyl)furan-2-ylsulfonyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-{[5-(ethoxycarbonyl)-2-furyl]sulfonyl}pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11099462
• PubChem SID: 164312654
• PubChem CID: 42958592

CALCULATED PROPERTIES

• Acid pKa: 2.931293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8925794
• LogD (pH = 7.4): -2.8500128
• Log P: 0.6321884
• Molar Refractivity: 69.7983 cm^3
• Polarizability: 28.048212 Å^3
• Polar Surface Area: 114.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%