1-[4-(azepane-1-sulfonyl)phenyl]-2-bromoethan-1-one

• ChemBase ID: 234032
• Molecular Formular: C14H18BrNO3S
• Molecular Mass: 360.26662
• Monoisotopic Mass: 359.01907644
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(C(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C14H18BrNO3S/c15-11-14(17)12-5-7-13(8-6-12)20(18,19)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11H2
• InChIKey: GCIDWSKQFYHZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(azepane-1-sulfonyl)phenyl]-2-bromoethan-1-one
• IUPAC Traditional name: 1-[4-(azepane-1-sulfonyl)phenyl]-2-bromoethanone
• Synonyms: 1-[4-(azepan-1-ylsulfonyl)phenyl]-2-bromoethanone

Database IDs

• MDL Number: MFCD06655027
• PubChem SID: 164289942
• PubChem CID: 3857139

CALCULATED PROPERTIES

• Acid pKa: 15.079636
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.60205
• LogD (pH = 7.4): 2.60205
• Log P: 2.60205
• Molar Refractivity: 82.8918 cm^3
• Polarizability: 32.42385 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%