4-methoxy-3-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 232577
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N1C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCC1C)C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-10-5-3-4-8-15(10)21(18,19)13-9-11(14(16)17)6-7-12(13)20-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,17)
• InChIKey: ZFKAVMZVNPQZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(2-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-methoxy-3-[(2-methylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD04614080
• PubChem SID: 164288487
• PubChem CID: 3810087

CALCULATED PROPERTIES

• Acid pKa: 4.0567193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33837315
• LogD (pH = 7.4): -1.3321576
• Log P: 1.7934815
• Molar Refractivity: 78.2895 cm^3
• Polarizability: 30.8514 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 180°C
• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%