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

• ChemBase ID: 228759
• Molecular Formular: C13H16BrNO4S
• Molecular Mass: 362.23944
• Monoisotopic Mass: 360.998341
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Br)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1cc(ccc1Br)C(=O)O
• InChI: InChI=1S/C13H16BrNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-8-10(13(16)17)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• InChIKey: DRTSGVATIBBFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-bromo-3-(4-methylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 4-Bromo-3-(4-methyl-piperidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD00814095
• PubChem SID: 164284669
• PubChem CID: 1068478

CALCULATED PROPERTIES

• Acid pKa: 3.7120152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80315083
• LogD (pH = 7.4): -0.7102433
• Log P: 2.5903494
• Molar Refractivity: 79.5789 cm^3
• Polarizability: 31.224894 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.364

Product Information

• Purity: 95%