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

• ChemBase ID: 256319
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)c1ccc(o1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H11NO5S/c11-9(12)7-3-4-8(15-7)16(13,14)10-5-1-2-6-10/h3-4H,1-2,5-6H2,(H,11,12)
• InChIKey: MHVZQTXAVRFEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid
• Synonyms: 5-(pyrrolidin-1-ylsulfonyl)-2-furoic acid

Database IDs

• MDL Number: MFCD10686849
• PubChem SID: 164312229
• PubChem CID: 28819515

CALCULATED PROPERTIES

• Acid pKa: 3.0402205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1862369
• LogD (pH = 7.4): -3.2300718
• Log P: 0.23954675
• Molar Refractivity: 54.4507 cm^3
• Polarizability: 21.680449 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.065

Product Information

• Purity: 95%