5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid

• ChemBase ID: 258934
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(c1cc(oc1C)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(c(o1)C)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H13NO5S/c1-7-9(6-8(16-7)10(12)13)17(14,15)11-4-2-3-5-11/h6H,2-5H2,1H3,(H,12,13)
• InChIKey: DXJBYRXLJZHDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid
• Synonyms: 5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD11857894
• PubChem SID: 164314844
• PubChem CID: 39870862

CALCULATED PROPERTIES

• Acid pKa: 3.1235278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9989679
• LogD (pH = 7.4): -3.108138
• Log P: 0.34981707
• Molar Refractivity: 60.3471 cm^3
• Polarizability: 23.419085 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%