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

• ChemBase ID: 237276
• Molecular Formular: C13H16BrNO4S
• Molecular Mass: 362.23944
• Monoisotopic Mass: 360.998341
• SMILES: S(=O)(=O)(N1C(C)CCCC1)c1cc(C(=O)O)c(cc1)Br
• Canonical SMILES: CC1CCCCN1S(=O)(=O)c1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C13H16BrNO4S/c1-9-4-2-3-7-15(9)20(18,19)10-5-6-12(14)11(8-10)13(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)
• InChIKey: RWQJTRRJITWTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06349002
• PubChem SID: 164293186
• PubChem CID: 3426755

CALCULATED PROPERTIES

• Acid pKa: 2.916431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18180405
• LogD (pH = 7.4): -0.76380485
• Log P: 2.7199054
• Molar Refractivity: 79.4491 cm^3
• Polarizability: 31.222828 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.214

Product Information

• Purity: 95%