4-chloro-3-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 231023
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C13H16ClNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: QGFTYOUFGPBUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(3-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-(3-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-Chloro-3-(3-methyl-piperidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD03950763
• PubChem SID: 164286933
• PubChem CID: 5003866

CALCULATED PROPERTIES

• Acid pKa: 3.7932913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79491985
• LogD (pH = 7.4): -0.76185536
• Log P: 2.5035954
• Molar Refractivity: 76.6839 cm^3
• Polarizability: 30.265205 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.414

Product Information

• Purity: 95%