2-methyl-5-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 237303
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1C(C)CCCC1)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: CC1CCCCN1S(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C14H19NO4S/c1-10-6-7-12(9-13(10)14(16)17)20(18,19)15-8-4-3-5-11(15)2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,17)
• InChIKey: ODHGDCMMIGKPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 2-methyl-5-(2-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 2-methyl-5-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06348995
• PubChem SID: 164293213
• PubChem CID: 3422187

CALCULATED PROPERTIES

• Acid pKa: 3.6254914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59381336
• LogD (pH = 7.4): -0.8693991
• Log P: 2.464574
• Molar Refractivity: 76.8675 cm^3
• Polarizability: 30.058878 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.166

Product Information

• Purity: 95%