1-[(5-carbamoylfuran-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 281203
• Molecular Formular: C10H12N2O6S
• Molecular Mass: 288.27708
• Monoisotopic Mass: 288.04160711
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1oc(C(=O)N)cc1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(o1)C(=O)N
• InChI: InChI=1S/C10H12N2O6S/c11-9(13)7-3-4-8(18-7)19(16,17)12-5-1-2-6(12)10(14)15/h3-4,6H,1-2,5H2,(H2,11,13)(H,14,15)
• InChIKey: JJUHFYRMQKNGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099922
• PubChem SID: 180666734
• PubChem CID: 43810951

CALCULATED PROPERTIES

• Acid pKa: 3.1095417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.239236
• LogD (pH = 7.4): -4.3374357
• Log P: -0.87745625
• Molar Refractivity: 62.1028 cm^3
• Polarizability: 24.663975 Å^3
• Polar Surface Area: 130.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.388

Product Information

• Purity: 95%