1-[4-(ethanesulfonyl)-2-fluorophenyl]piperidine-3-carboxylic acid

• ChemBase ID: 22464
• Molecular Formular: C14H18FNO4S
• Molecular Mass: 315.3604232
• Monoisotopic Mass: 315.09405728
• SMILES: N1(CC(CCC1)C(=O)O)c1c(cc(cc1)S(=O)(=O)CC)F
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)F)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H18FNO4S/c1-2-21(19,20)11-5-6-13(12(15)8-11)16-7-3-4-10(9-16)14(17)18/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18)
• InChIKey: JAYGQEIXBNRNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)-2-fluorophenyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)-2-fluorophenyl]piperidine-3-carboxylic acid
• Synonyms: 1-[4-(Ethylsulfonyl)-2-fluorophenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09835168
• PubChem SID: 160985771
• PubChem CID: 45156874

CALCULATED PROPERTIES

• Acid pKa: 3.4668264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22124185
• LogD (pH = 7.4): -1.5827184
• Log P: 1.8023155
• Molar Refractivity: 77.6001 cm^3
• Polarizability: 29.914925 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false