1-[4-(azepane-1-sulfonyl)phenyl]ethan-1-one

• ChemBase ID: 233402
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C14H19NO3S/c1-12(16)13-6-8-14(9-7-13)19(17,18)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
• InChIKey: LMPSEMSLAWCSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(azepane-1-sulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(azepane-1-sulfonyl)phenyl]ethanone
• Synonyms: 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD02573098
• PubChem SID: 164289312
• PubChem CID: 864331

CALCULATED PROPERTIES

• Acid pKa: 15.675832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8792111
• LogD (pH = 7.4): 1.8792111
• Log P: 1.8792111
• Molar Refractivity: 75.1551 cm^3
• Polarizability: 29.666138 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%