2-methyl-5-(piperidine-1-sulfonyl)furan-3-carboxylic acid

• ChemBase ID: 91952
• Molecular Formular: C11H15NO5S
• Molecular Mass: 273.3055
• Monoisotopic Mass: 273.06709359
• SMILES: o1c(c(cc1S(=O)(=O)N1CCCCC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(oc1C)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H15NO5S/c1-8-9(11(13)14)7-10(17-8)18(15,16)12-5-3-2-4-6-12/h7H,2-6H2,1H3,(H,13,14)
• InChIKey: VNEXQYZMUZFAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(piperidine-1-sulfonyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(piperidine-1-sulfonyl)furan-3-carboxylic acid
• Synonyms: 2-Methyl-5-(piperidin-1-ylsulphonyl)furan-3-carboxylic acid; 2-Methyl-5-(piperidin-1-ylsulphonyl)-3-furoic acid 95%

Database IDs

• CAS Number: 306936-38-9
• MDL Number: MFCD02180759
• PubChem SID: 162078650
• PubChem CID: 2736921

CALCULATED PROPERTIES

• Acid pKa: 4.0896153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45998114
• LogD (pH = 7.4): -2.1417623
• Log P: 0.9636756
• Molar Refractivity: 64.3239 cm^3
• Polarizability: 25.234383 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-189°C

Safety Information

• Storage Warning: Corrosive