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

• ChemBase ID: 232752
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H14ClNO4S/c13-9-5-1-2-7-11(9)19(17,18)14-8-4-3-6-10(14)12(15)16/h1-2,5,7,10H,3-4,6,8H2,(H,15,16)
• InChIKey: MOUSWKSFMZFOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorobenzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(2-chlorophenyl)sulfonyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06255164
• PubChem SID: 164288662
• PubChem CID: 3812420

CALCULATED PROPERTIES

• Acid pKa: 3.073479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22418597
• LogD (pH = 7.4): -1.2942126
• Log P: 2.170979
• Molar Refractivity: 70.786 cm^3
• Polarizability: 28.463634 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%