1-{[5-(ethoxycarbonyl)furan-2-yl]sulfonyl}piperidine-4-carboxylic acid

• ChemBase ID: 256752
• Molecular Formular: C13H17NO7S
• Molecular Mass: 331.34158
• Monoisotopic Mass: 331.07257289
• SMILES: S(=O)(=O)(c1oc(cc1)C(=O)OCC)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCOC(=O)c1ccc(o1)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H17NO7S/c1-2-20-13(17)10-3-4-11(21-10)22(18,19)14-7-5-9(6-8-14)12(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
• InChIKey: PPRPMPFQBMZZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(ethoxycarbonyl)furan-2-yl]sulfonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[5-(ethoxycarbonyl)furan-2-ylsulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[5-(ethoxycarbonyl)-2-furyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11099467
• PubChem SID: 164312662
• PubChem CID: 39869643

CALCULATED PROPERTIES

• Acid pKa: 3.546582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.337287
• LogD (pH = 7.4): -2.7513819
• Log P: 0.6095619
• Molar Refractivity: 74.8093 cm^3
• Polarizability: 29.858515 Å^3
• Polar Surface Area: 114.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.687

Product Information

• Purity: 95%