1-(4-chlorobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 30353
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClNO4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
• InChIKey: WQUWIRWFTDFGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-Chlorophenyl)sulfonyl]-4-piperidinecarboxylic acid; 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylic acid; 1-[(4-Chlorophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• CAS Number: 314744-43-9
• MDL Number: MFCD00723388
• PubChem SID: 160993660
• PubChem CID: 737839

CALCULATED PROPERTIES

• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3965046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38713202
• LogD (pH = 7.4): -1.7000124
• Log P: 1.703784
• Molar Refractivity: 71.196 cm^3
• Polarizability: 28.442368 Å^3

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C
• Partition Coefficient: 1.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%