4-[(2-ethylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 114627
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(N1C(CC)CCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO4S/c1-2-12-5-3-4-10-15(12)20(18,19)13-8-6-11(7-9-13)14(16)17/h6-9,12H,2-5,10H2,1H3,(H,16,17)
• InChIKey: VMMQONWYFDXURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-(2-ethylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-[(2-Ethylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD03116970
• PubChem SID: 162099494
• PubChem CID: 3178103

CALCULATED PROPERTIES

• Acid pKa: 3.5336668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5143902
• LogD (pH = 7.4): -0.89137995
• Log P: 2.4736753
• Molar Refractivity: 76.3503 cm^3
• Polarizability: 30.132277 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.379

Product Information

• Purity: 95+%