1-(4-chlorobenzenesulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 228485
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClNO4S/c13-9-4-6-10(7-5-9)19(17,18)14-8-2-1-3-11(14)12(15)16/h4-7,11H,1-3,8H2,(H,15,16)
• InChIKey: JDTVYLYLRFCWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(4-Chloro-benzenesulfonyl)-piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00726713
• PubChem SID: 164284395
• PubChem CID: 2769958

CALCULATED PROPERTIES

• Acid pKa: 3.0635924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23330528
• LogD (pH = 7.4): -1.2955594
• Log P: 2.170979
• Molar Refractivity: 70.786 cm^3
• Polarizability: 28.442305 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%