4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 57804
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1C(CCCC1C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC1CCCC(N1S(=O)(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C14H19NO4S/c1-10-4-3-5-11(2)15(10)20(18,19)13-8-6-12(7-9-13)14(16)17/h6-11H,3-5H2,1-2H3,(H,16,17)
• InChIKey: NNQKRQFZYFUWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-(2,6-dimethylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-[(2,6-Dimethylpiperidin-1-yl)sulfonyl]-benzoic acid

Database IDs

• MDL Number: MFCD05804395
• PubChem SID: 162062567
• PubChem CID: 18072150

CALCULATED PROPERTIES

• Acid pKa: 3.5330682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40786657
• LogD (pH = 7.4): -0.99751586
• Log P: 2.3677278
• Molar Refractivity: 76.2451 cm^3
• Polarizability: 30.132254 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false