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

• ChemBase ID: 228426
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17)
• InChIKey: NQDJZPKCSPMOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01197549
• PubChem SID: 164284336
• PubChem CID: 3859682

CALCULATED PROPERTIES

• Acid pKa: 3.7444377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.508651
• LogD (pH = 7.4): -1.0224972
• Log P: 2.2645235
• Molar Refractivity: 76.3507 cm^3
• Polarizability: 30.131691 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.486

Product Information

• Purity: 95%