1-[4-(ethanesulfonyl)phenyl]piperidine-4-carboxylic acid

• ChemBase ID: 21988
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: c1c(ccc(c1)N1CCC(CC1)C(=O)O)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H19NO4S/c1-2-20(18,19)13-5-3-12(4-6-13)15-9-7-11(8-10-15)14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17)
• InChIKey: FRBUVPVEWVGXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)phenyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)phenyl]piperidine-4-carboxylic acid
• Synonyms: 1-[4-(Ethylsulphonyl)phenyl]piperidine-4-carboxylic acid; 1-[4-(Ethylsulfonyl)phenyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08692405
• PubChem SID: 160985295
• PubChem CID: 26598066

CALCULATED PROPERTIES

• Acid pKa: 3.9974144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1848541
• LogD (pH = 7.4): -1.7500072
• Log P: 1.1306856
• Molar Refractivity: 77.5377 cm^3
• Polarizability: 30.163233 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false