3-[(4-benzylpiperidin-1-yl)sulfonyl]-4-chlorobenzoic acid

• ChemBase ID: 231483
• Molecular Formular: C19H20ClNO4S
• Molecular Mass: 393.8844
• Monoisotopic Mass: 393.08015681
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCC(CC1)Cc1ccccc1)Cl
• InChI: InChI=1S/C19H20ClNO4S/c20-17-7-6-16(19(22)23)13-18(17)26(24,25)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23)
• InChIKey: CPMOTDIYUBEEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-benzylpiperidin-1-yl)sulfonyl]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-(4-benzylpiperidin-1-ylsulfonyl)-4-chlorobenzoic acid
• Synonyms: 3-(4-Benzyl-piperidine-1-sulfonyl)-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03970827
• PubChem SID: 164287393
• PubChem CID: 2405944

CALCULATED PROPERTIES

• Acid pKa: 3.7932956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.295343
• LogD (pH = 7.4): 0.7385655
• Log P: 4.004014
• Molar Refractivity: 101.4569 cm^3
• Polarizability: 39.707424 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.832

Product Information

• Purity: 95%