1-(ethanesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 122206
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-7(4-6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: FXILSJTWIHHRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(ethanesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(ethylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03830353
• PubChem SID: 162216559
• PubChem CID: 4962812

CALCULATED PROPERTIES

• Acid pKa: 3.9376974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0751715
• LogD (pH = 7.4): -3.6994975
• Log P: -0.5057896
• Molar Refractivity: 51.1146 cm^3
• Polarizability: 20.704468 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 145°C
• Hydrophobicity(logP): -0.407

Product Information

• Purity: 95%