1-(ethanesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 255053
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-4-7(6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: YZHIQGPZSGQQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(ethanesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(ethylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03830441
• PubChem SID: 164310963
• PubChem CID: 3614991

CALCULATED PROPERTIES

• Acid pKa: 3.9204843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9358394
• LogD (pH = 7.4): -3.55277
• Log P: -0.3498821
• Molar Refractivity: 50.9606 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: 59 - 61°C
• Hydrophobicity(logP): 0.529

Product Information

• Purity: 95%