2-bromo-1-[4-(piperidine-1-sulfonyl)phenyl]ethan-1-one

• ChemBase ID: 233399
• Molecular Formular: C13H16BrNO3S
• Molecular Mass: 346.24004
• Monoisotopic Mass: 345.00342638
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(C(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H16BrNO3S/c14-10-13(16)11-4-6-12(7-5-11)19(17,18)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
• InChIKey: GGASFYUIEFYFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(piperidine-1-sulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(piperidine-1-sulfonyl)phenyl]ethanone
• Synonyms: 2-bromo-1-[4-(piperidin-1-ylsulfonyl)phenyl]ethanone

Database IDs

• CAS Number: 58722-39-7
• MDL Number: MFCD06373485
• PubChem SID: 164289309
• PubChem CID: 2535124

CALCULATED PROPERTIES

• Acid pKa: 15.079636
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1574814
• LogD (pH = 7.4): 2.1574814
• Log P: 2.1574814
• Molar Refractivity: 78.2908 cm^3
• Polarizability: 30.607643 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.357

Product Information

• Purity: 95%