1-[(2-chloropyridin-3-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 253394
• Molecular Formular: C11H13ClN2O4S
• Molecular Mass: 304.74992
• Monoisotopic Mass: 304.02845559
• SMILES: S(=O)(=O)(c1c(nccc1)Cl)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccnc1Cl
• InChI: InChI=1S/C11H13ClN2O4S/c12-10-9(2-1-5-13-10)19(17,18)14-6-3-8(4-7-14)11(15)16/h1-2,5,8H,3-4,6-7H2,(H,15,16)
• InChIKey: FJUSTOBRWWALKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloropyridin-3-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloropyridin-3-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-chloropyridin-3-yl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09040481
• PubChem SID: 164309304
• PubChem CID: 16227794

CALCULATED PROPERTIES

• Acid pKa: 3.1741986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5952059
• LogD (pH = 7.4): -2.7435834
• Log P: 0.7062888
• Molar Refractivity: 70.1004 cm^3
• Polarizability: 27.69379 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%