1-(3,4-difluorobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 239420
• Molecular Formular: C12H13F2NO4S
• Molecular Mass: 305.2977264
• Monoisotopic Mass: 305.05333534
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H13F2NO4S/c13-10-2-1-9(7-11(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: QFRKGCSWJWNFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-difluorobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3,4-difluorophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01569393
• PubChem SID: 164295330
• PubChem CID: 2512741

CALCULATED PROPERTIES

• Acid pKa: 3.2207732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8726134
• LogD (pH = 7.4): -2.056573
• Log P: 1.3851433
• Molar Refractivity: 66.824 cm^3
• Polarizability: 26.090467 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.229

Product Information

• Purity: 95%