4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 113646
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO4S/c1-10-7-11(2)9-15(8-10)20(18,19)13-5-3-12(4-6-13)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
• InChIKey: RDLUCWBSZMWQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-(3,5-dimethylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]benzoic acid; 4-(3,5-Dimethyl-piperidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD03030133
• PubChem SID: 162100178
• PubChem CID: 2770972

CALCULATED PROPERTIES

• Acid pKa: 3.534264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3058133
• LogD (pH = 7.4): -1.1003435
• Log P: 2.2645235
• Molar Refractivity: 76.3507 cm^3
• Polarizability: 30.1323 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Partition Coefficient: 2.019
• Hydrophobicity(logP): 3.486

Product Information

• Purity: 95%; 95+%