1-(3-chloro-4-fluorobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 250210
• Molecular Formular: C12H13ClFNO4S
• Molecular Mass: 321.7523232
• Monoisotopic Mass: 321.0237848
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H13ClFNO4S/c13-10-7-9(1-2-11(10)14)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
• InChIKey: GHCKUEBYHJNTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-chloro-4-fluorobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-chloro-4-fluorophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07345680
• PubChem SID: 164306120
• PubChem CID: 7130805

CALCULATED PROPERTIES

• Acid pKa: 3.233149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3996103
• LogD (pH = 7.4): -1.5929397
• Log P: 1.846486
• Molar Refractivity: 71.4124 cm^3
• Polarizability: 28.263016 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%