1-(2,4-difluorobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 249629
• Molecular Formular: C12H13F2NO4S
• Molecular Mass: 305.2977264
• Monoisotopic Mass: 305.05333534
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C12H13F2NO4S/c13-9-1-2-11(10(14)7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
• InChIKey: GZGFUBWRPYJATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,4-difluorobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2,4-difluorophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07323494
• PubChem SID: 164305539
• PubChem CID: 4962545

CALCULATED PROPERTIES

• Acid pKa: 3.22947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.864421
• LogD (pH = 7.4): -2.054969
• Log P: 1.3851433
• Molar Refractivity: 66.824 cm^3
• Polarizability: 26.093483 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%